ChemFOnt: Showing chemical card for Hex-3-en-1-yl acetate (CFc000334329)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:15:20 UTC

Chemfont ID

CFc000334329

Molecule Identification

Common Name

Hex-3-en-1-yl acetate

Definition

Cis-5-octenoic acid, also known as cis-5-octenoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, cis-5-octenoic acid is considered to be a fatty acid lipid molecule. Cis-5-octenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-5-octenoic acid has a fatty and greasy taste.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z)-Octenoic acid	ChEBI
(Z)-5-Octenoic acid	ChEBI
(Z)-Oct-5-enoic acid	ChEBI
5Z-Octenoic acid	ChEBI
FEMA 4350	ChEBI
(5Z)-Octenoate	Generator
(Z)-5-Octenoate	Generator
(Z)-Oct-5-enoate	Generator
5Z-Octenoate	Generator
cis-5-Octenoate	Generator
(5Z)-5-Octenoic acid	HMDB
5E-Octenoic acid	HMDB
cis-delta-Octenoate	HMDB
cis-Δ-octenoate	HMDB
cis-Δ-octenoic acid	HMDB
Hex-3-en-1-yl acetic acid	Generator

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

IUPAC Name

(5Z)-oct-5-enoic acid

Traditional Name

cis-5-octenoic acid

CAS Registry Number

41653-97-8

SMILES

CC\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h3-4H,2,5-7H2,1H3,(H,9,10)/b4-3-

InChI Key

RRGOKSYVAZDNKR-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Unsaturated fatty acids (LMFA01030022 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0032207)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032207)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032207)

Source

Endogenous

Endogenous (HMDB: HMDB0032207)

Animal

Animal (HMDB: HMDB0032207)

Exogenous

Food

Food (HMDB: HMDB0032207)

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032207)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032207)

Lipid metabolism pathway (HMDB: HMDB0032207)

Cellular process

Cell signaling (HMDB: HMDB0032207)

Biochemical process

Lipid transport (HMDB: HMDB0032207)

Role

Biological role

Energy source (HMDB: HMDB0032207)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032207)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.34	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	41.39 m³·mol⁻¹	ChemAxon
Polarizability	16.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032207

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006478

KNApSAcK ID

Not Available

Chemspider ID

4445845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282718

PDB ID

Not Available

ChEBI ID

176781

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-3-en-1-yl acetate (CFc000334329)

MOL for CFc000334329 (Hex-3-en-1-yl acetate)

3D MOL for CFc000334329 (Hex-3-en-1-yl acetate)

3D SDF for CFc000334329 (Hex-3-en-1-yl acetate)

3D-SDF for CFc000334329 (Hex-3-en-1-yl acetate)

PDB for CFc000334329 (Hex-3-en-1-yl acetate)

3D PDB for CFc000334329 (Hex-3-en-1-yl acetate)

SMILES for CFc000334329 (Hex-3-en-1-yl acetate)

INCHI for CFc000334329 (Hex-3-en-1-yl acetate)

Structure for CFc000334329 (Hex-3-en-1-yl acetate)

3D Structure for CFc000334329 (Hex-3-en-1-yl acetate)