ChemFOnt: Showing chemical card for hex-4-enoic acid (CFc000320468)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:46 UTC

Chemfont ID

CFc000320468

Molecule Identification

Common Name

hex-4-enoic acid

Definition

Hex-4-enoic acid, also known as gamma-hexenoic acid or 4-hexenoate, 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. Hex-4-enoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hexenoic acid	ChEBI
4-Hexenoic acids	ChEBI
gamma-Hexenoic acid	ChEBI
gamma-Hexenoic acids	ChEBI
Hex-4-enoic acids	ChEBI
4-Hexenoate	Generator
g-Hexenoate	Generator
g-Hexenoic acid	Generator
gamma-Hexenoate	Generator
Γ-hexenoate	Generator
Γ-hexenoic acid	Generator
g-Hexenoic acids	Generator
Γ-hexenoic acids	Generator
Hex-4-enoate	Generator

Chemical Formula

C₆H₁₀O₂

Average Molecular Weight

114.144

Monoisotopic Molecular Weight

114.068079562

IUPAC Name

hex-4-enoic acid

Traditional Name

4-hexenoic acid

CAS Registry Number

Not Available

SMILES

CC=CCCC(O)=O

InChI Identifier

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)

InChI Key

NIDHFQDUBOVBKZ-UHFFFAOYSA-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

hexenoic acid (CHEBI:38355 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	28.1 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.45	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	4.98	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	3	ChemAxon
Refractivity	32.19 m³·mol⁻¹	ChemAxon
Polarizability	12.59 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

91612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101384

PDB ID

Not Available

ChEBI ID

38355

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for hex-4-enoic acid (CFc000320468)

MOL for CFc000320468 (hex-4-enoic acid)

3D MOL for CFc000320468 (hex-4-enoic acid)

3D SDF for CFc000320468 (hex-4-enoic acid)

3D-SDF for CFc000320468 (hex-4-enoic acid)

PDB for CFc000320468 (hex-4-enoic acid)

3D PDB for CFc000320468 (hex-4-enoic acid)

SMILES for CFc000320468 (hex-4-enoic acid)

INCHI for CFc000320468 (hex-4-enoic acid)

Structure for CFc000320468 (hex-4-enoic acid)

3D Structure for CFc000320468 (hex-4-enoic acid)