ChemFOnt: Showing chemical card for Hex-cis-3-enyl hex-trans-2-enoate (CFc000333529)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:42 UTC

Chemfont ID

CFc000333529

Molecule Identification

Common Name

Hex-cis-3-enyl hex-trans-2-enoate

Definition

Cis-3-hexenyl trans-2-hexenoate, also known as (3z)-3-hexenyl (2e)-2-hexenoate or fema 3928, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, cis-3-hexenyl trans-2-hexenoate is considered to be a fatty ester lipid molecule. Cis-3-hexenyl trans-2-hexenoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl trans-2-hexenoate has a fruity, green, and pear taste.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl trans-2-hexenoic acid	Generator
(3Z)-3-Hexenyl (2E)-2-hexenoate	HMDB
(Z)-3-Hexenyl (e)-2-hexenoate	HMDB
FEMA 3928	HMDB
Hex-cis-3-enyl hex-trans-2-enoic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate

Traditional Name

(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate

CAS Registry Number

53398-87-1

SMILES

CCC\C=C\C(=O)OCC\C=C/CC

InChI Identifier

InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+

InChI Key

WAZKUHYKUCORDK-SUTBWYPISA-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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038280)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038280)

Source

Endogenous

Endogenous (HMDB: HMDB0038280)

Animal

Animal (HMDB: HMDB0038280)

Exogenous

Food

Food (HMDB: HMDB0038280)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038280)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038280)

Lipid metabolism pathway (HMDB: HMDB0038280)

Cellular process

Cell signaling (HMDB: HMDB0038280)

Biochemical process

Lipid transport (HMDB: HMDB0038280)

Role

Biological role

Energy source (HMDB: HMDB0038280)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038280)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038280)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.04	ChemAxon
logS	-3.9	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	61.13 m³·mol⁻¹	ChemAxon
Polarizability	23.23 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

External Links

HMDB ID

HMDB0038280

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004500

KNApSAcK ID

Not Available

Chemspider ID

4519167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367679

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-cis-3-enyl hex-trans-2-enoate (CFc000333529)

MOL for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

3D MOL for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

3D SDF for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

3D-SDF for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

PDB for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

3D PDB for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

SMILES for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

INCHI for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

Structure for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)

3D Structure for CFc000333529 (Hex-cis-3-enyl hex-trans-2-enoate)