1-acetyl-4-(3-dodecyl-2,5-dioxo-1-pyrrolidinyl)-2,2,6,6-tetramethylpiperidine (CED0141159)

Record Information

Version

1.0

Creation Date

2016-06-03 12:38:26 UTC

Update Date

2026-08-22 07:54:31 UTC

SynCED ID

CED0141159

Secondary Accession Numbers

CHEM044866

Identification

Common Name

1-acetyl-4-(3-dodecyl-2,5-dioxo-1-pyrrolidinyl)-2,2,6,6-tetramethylpiperidine

Class

Small Molecule

Description

1-acetyl-4-(3-dodecyl-2,5-dioxo-1-pyrrolidinyl)-2,2,6,6-tetramethylpiperidine belongs to the n-acylpiperidines, a subclass of piperidines within the organic compounds. This organoheterocyclic compound has the chemical formula C27H48N2O3 and an average molecular weight of 448.69 g/mol. In industrial applications, it is utilized as a UV stabilizer. It has been recorded as being released from electrical and electronic equipment, specifically antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈N₂O₃

Average Molecular Mass

448.692 g/mol

Monoisotopic Mass

448.366 g/mol

CAS Registry Number

106917-31-1

IUPAC Name

1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrolidine-2,5-dione

Traditional Name

1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrolidine-2,5-dione

SMILES

CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O

InChI Identifier

InChI=1S/C27H48N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-24(31)28(25(22)32)23-19-26(3,4)29(21(2)30)27(5,6)20-23/h22-23H,7-20H2,1-6H3

InChI Key

VXTRPEFUPWORNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00097 g/L	ALOGPS
logP	6.66	ALOGPS
logP	5.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	130.2 m³·mol⁻¹	ChemAxon
Polarizability	56.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0100900000-10c0c1b42a93ccb9e7fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-4920800000-0888c0e96a2201c7d1bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-4912000000-8a86ae07fe2efc8cec72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0010900000-dc9a2fe1656a6467c048	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05mk-0140900000-9531591b8ecdaa813854	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-1910000000-a8b3b0537bf2720ad0ed	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2498.0 Log mg/kg [1400:4400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000226	Fragrances?Fragrances are complex mixtures of aromatic compounds used to impart pleasant scents to various products.	Personal care & cosmetics	PMC8114949
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors 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 Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs03169	Consumer Products	Household cleaning & consumer products	PMC8114949

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 1 E-value 5.68299
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.288 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 2 E-value 3.50322
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.257 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 3 E-value 9.9647
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.25 Low confidence Statistical Significance 0.0233 Supporting Reference Compounds 35 E-value 181.311
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 2.10e-04 Supporting Reference Compounds 1 E-value 1.63483
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.246 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 12 E-value 18.1389
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.243 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 2 E-value 6.22794
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.253 Low confidence Statistical Significance 0.0602 Supporting Reference Compounds 95 E-value 468.497
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.1713 Supporting Reference Compounds 200 E-value 1333.56
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.0961 Supporting Reference Compounds 102 E-value 748.442
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.1033 Supporting Reference Compounds 197 E-value 804.416
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.253 Low confidence Statistical Significance 0.0847 Supporting Reference Compounds 102 E-value 659.305
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.253 Low confidence Statistical Significance 0.0811 Supporting Reference Compounds 92 E-value 631.046
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.1946 Supporting Reference Compounds 175 E-value 1514.95
Click to view 3D structure	3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7	P56937	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.23 Low confidence Statistical Significance 9.50e-04 Supporting Reference Compounds 1 E-value 7.39568
Click to view 3D structure	Guanine nucleotide-binding protein G(i) subunit alpha-1	P63096	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.233 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 2 E-value 17.8275
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.229 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 15 E-value 42.6614
Click to view 3D structure	Prostacyclin receptor	P43119	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.257 Low confidence Statistical Significance 0.0621 Supporting Reference Compounds 63 E-value 483.132
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.29 Low confidence Statistical Significance 0.2534 Supporting Reference Compounds 258 E-value 1972.47
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P34995	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.253 Low confidence Statistical Significance 0.1208 Supporting Reference Compounds 78 E-value 940.808
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 21 E-value 16.0369