2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester (CED0191011)

Record Information
Version1.0
Creation Date2016-05-19 02:58:47 UTC
Update Date2026-08-19 17:38:54 UTC
SynCED IDCED0191011
Secondary Accession Numbers
  • CHEM009132
Identification
Common Name2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester
ClassSmall Molecule
Description
2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C16H28O4 and an average molecular weight of 284.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H28O4
Average Molecular Mass284.396 g/mol
Monoisotopic Mass284.199 g/mol
CAS Registry Number105-52-2
IUPAC Name1,4-bis(4-methylpentan-2-yl) (2Z)-but-2-enedioate
Traditional Name1,4-bis(4-methylpentan-2-yl) (2Z)-but-2-enedioate
SMILES[H]\C(=C(/[H])C(=O)OC(C)CC(C)C)C(=O)OC(C)CC(C)C
InChI IdentifierInChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3/b8-7-
InChI KeyNZQQFMVULBBDSP-FPLPWBNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP4.43ALOGPS
logP4.77ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity79.83 m³·mol⁻¹ChemAxon
Polarizability32.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-5790000000-3da7fe22dd068ac97402Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9510000000-975995ad4938e9b6d8fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9200000000-553ab2c3d7b61b794d12Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-3790000000-916b4948a270ee144761Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ue9-4910000000-4da295ee91e3296e6046Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9600000000-670d5ba61e8d513cc93bNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5020.0 Log mg/kg [2800:8900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.345
Statistical Significance
0.0204
Supporting Reference Compounds
40
E-value
158.735
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.333
Statistical Significance
0.1863
Supporting Reference Compounds
472
E-value
1450.49
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.345
Statistical Significance
0.0262
Supporting Reference Compounds
18
E-value
203.809
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.345
Statistical Significance
0.044
Supporting Reference Compounds
42
E-value
342.381
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.278 Low confidence
Statistical Significance
0.088
Supporting Reference Compounds
173
E-value
685.385
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.278 Low confidence
Statistical Significance
0.088
Supporting Reference Compounds
167
E-value
684.84
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.241 Low confidence
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.333
Statistical Significance
0.179
Supporting Reference Compounds
407
E-value
1393.89
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.333
Statistical Significance
0.0851
Supporting Reference Compounds
172
E-value
662.886
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0405
Supporting Reference Compounds
47
E-value
315.289
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.245 Low confidence
Statistical Significance
0.1502
Supporting Reference Compounds
258
E-value
1169.68
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.244 Low confidence
Statistical Significance
0.1012
Supporting Reference Compounds
215
E-value
787.834
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.333
Statistical Significance
0.0555
Supporting Reference Compounds
84
E-value
431.985
Calpain-9 structureClick to view 3D structureCalpain-9O14815HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.24 Low confidence
Statistical Significance
0.0194
Supporting Reference Compounds
8
E-value
150.716
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.233 Low confidence
Statistical Significance
0.2496
Supporting Reference Compounds
258
E-value
1943.12
Click to view 3D structureFalcipain 2Q9N6S8Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0449
Supporting Reference Compounds
28
E-value
349.699
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.241 Low confidence
Statistical Significance
0.0176
Supporting Reference Compounds
8
E-value
137.248
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.333
Statistical Significance
0.3004
Supporting Reference Compounds
372
E-value
2338.9
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.333
Statistical Significance
0.2768
Supporting Reference Compounds
332
E-value
2154.87
Rhodesain structureClick to view 3D structureRhodesainQ95PM0Trypanosoma brucei rhodesiensePredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0437
Supporting Reference Compounds
30
E-value
340.512
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.333
Statistical Significance
0.2193
Supporting Reference Compounds
242
E-value
1707.31
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.233 Low confidence
Statistical Significance
0.3605
Supporting Reference Compounds
400
E-value
2806.78
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0612
Supporting Reference Compounds
35
E-value
476.749
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.235 Low confidence
Statistical Significance
0.1656
Supporting Reference Compounds
129
E-value
1288.95
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.278 Low confidence
Statistical Significance
0.1068
Supporting Reference Compounds
65
E-value
831.196
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6433149
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available