Bis(16-methylheptadecyl) (z)-but-2-enedioate (CED0176961)

Record Information
Version1.0
Creation Date2026-08-22 14:08:12 UTC
Update Date2026-08-22 14:08:12 UTC
Accession NumberCHEM216276
Identification
Common NameBis(16-methylheptadecyl) (z)-but-2-enedioate
ClassSmall Molecule
Description
Bis(16-methylheptadecyl) (z)-but-2-enedioate belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. It has the chemical formula C40H76O4. With an average molecular weight of 621.00 g/mol, Bis(16-methylheptadecyl) (z)-but-2-enedioate is a heavy molecule. It is further classified under the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H76O4
Average Molecular Mass621.000 g/mol
Monoisotopic Mass620.574 g/mol
CAS Registry Number112385-09-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C40H76O4/c1-37(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-35-43-39(41)33-34-40(42)44-36-30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(3)4/h33-34,37-38H,5-32,35-36H2,1-4H3/b34-33-
InChI KeyUNZOESWLBMZBEY-YHZPTAEISA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
8490.0Log mg/kg[4800:15000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure2-dehydro-3-deoxyphosphooctonate aldolaseQ9JZ55Neisseria meningitidis serogroup B (strain MC58)Predicted (SEA)0.311397
Isoleucine--tRNA ligase structureClick to view 3D structureIsoleucine--tRNA ligaseP56690Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)0.0778492
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)1.63483
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)14.8692
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1279.53
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)832.442
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)623.494
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)479.396
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)491.384
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)659.694
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)13.1565
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1706.53
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)162.549
Click to view 3D structurePalmitoyltransferase ZDHHC7Q9NXF8HumansPredicted (SEA)12.6894
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)236.272
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)422.799
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)1732.15
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)1134.34
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)18.5281
Click to view 3D structureDiacylglycerol lipase-alphaQ9Y4D2HumansPredicted (SEA)301.821
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)1410.86
Click to view 3D structureHydrolase, alpha/beta hydrolase fold familyO69638Mycobacterium tuberculosisPredicted (SEA)54.9616
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)420.308
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)2084.18
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)237.207
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available