ChemFOnt: Showing chemical card for Ethyl 2Z,4E-decadienoic acid (CFc000017537)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:35 UTC

Chemfont ID

CFc000017537

Molecule Identification

Common Name

Ethyl 2Z,4E-decadienoic acid

Definition

Ethyl 2Z,4E-decadienoic acid is a flavouring material.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (2E,4Z)-decadienoate	ChEBI
Ethyl 2-trans-4-cis-decadienoate	ChEBI
Ethyl decadienoate	ChEBI
Ethyl trans-2,cis-4-decadienoate	ChEBI
Pear ester	ChEBI
WE(2:0/10:2(2E,4Z))	ChEBI
(2E,4Z)-2,4-Decadienoic acid, ethyl ester	Kegg
Ethyl (2E,4Z)-decadienoic acid	Generator
Ethyl 2-trans-4-cis-decadienoic acid	Generator
Ethyl decadienoic acid	Generator
Ethyl trans-2,cis-4-decadienoic acid	Generator
(2E,4Z)-2,4-Decadienoate, ethyl ester	Generator
Ethyl 2Z,4E-decadienoate	Generator
Ethyl (2E,4E)-2,4-decadienoate	HMDB
Ethyl (2E,4Z)-2,4-decadienoate	HMDB
Ethyl (e)-2,(Z)-4-decadienoate	HMDB
Ethyl (e,Z)-2,4-decadienoate	HMDB
Ethyl (e,Z)-decadienoate	HMDB
Ethyl 2,4 (e,Z)-decadienoate	HMDB
Ethyl 2,4-decadienoate	HMDB
Ethyl ester(2E,4Z)-2,4-decadienoic acid	HMDB
Ethyl ester(e,Z)-2,4-decadienoic acid	HMDB
Ethyl(e,Z)-decadienoate	HMDB
Ethyl-deca-(2E,4Z)-dienoate	HMDB
FEMA 3148	HMDB
Ethyl 2E,4Z-decadienoic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

ethyl (2E,4Z)-deca-2,4-dienoate

Traditional Name

ethyl (2E,4Z)-2,4-decadienoate

CAS Registry Number

3025-30-7

SMILES

CCCCC\C=C/C=C/C(=O)OCC

InChI Identifier

InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

InChI Key

OPCRGEVPIBLWAY-QNRZBPGKSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:4896 )
Wax monoesters (LMFA07010480 )

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Pear

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036599)
Membrane (HMDB: HMDB0036599)

Source

Exogenous

Exogenous (HMDB: HMDB0036599)

Endogenous

Endogenous (HMDB: HMDB0036599)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.53	ALOGPS
logP	3.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	23.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon