ChemFOnt: Showing chemical card for 2,4-Dodecadienoic acid pyrrolidide (CFc000019739)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:48 UTC

Chemfont ID

CFc000019739

Molecule Identification

Common Name

2,4-Dodecadienoic acid pyrrolidide

Definition

2,4-Dodecadienoic acid pyrrolidide is found in herbs and spices. 2,4-Dodecadienoic acid pyrrolidide is a constituent of pepper (Piper nigrum) (Piperaceae).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dodecadienoate pyrrolidide	Generator
1-(2,4-Dodecadienoyl)pyrrolidine	HMDB
[(2E,4E)-Dodecadienoyl]-pyrrolidine	HMDB

Chemical Formula

C₁₆H₂₇NO

Average Molecular Weight

249.3917

Monoisotopic Molecular Weight

249.209264491

IUPAC Name

(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one

Traditional Name

(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one

CAS Registry Number

117137-69-6

SMILES

CCCCCCC\C=C\C=C\C(=O)N1CCCC1

InChI Identifier

InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+

InChI Key

UAIYHWLHQSKQLW-PEGOPYGQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-acylpyrrolidines

Direct Parent

N-acylpyrrolidines

Alternative Parents

Substituents

N-acylpyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acylpyrrolidine (CHEBI:70093 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038841)
Cell membrane (HMDB: HMDB0038841)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038841)

Source

Exogenous

Exogenous (HMDB: HMDB0038841)

Food

Food (HMDB: HMDB0038841)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038841)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038841)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	5.06	ALOGPS
logP	4.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.05 m³·mol⁻¹	ChemAxon
Polarizability	32.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038841

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018276

KNApSAcK ID

C00031479

Chemspider ID

9174623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10999431

PDB ID

Not Available

ChEBI ID

70093

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dodecadienoic acid pyrrolidide (CFc000019739)

MOL for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

3D MOL for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

3D SDF for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

3D-SDF for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

PDB for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

3D PDB for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

SMILES for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

INCHI for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

Structure for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)

3D Structure for CFc000019739 (2,4-Dodecadienoic acid pyrrolidide)