ChemFOnt: Showing chemical card for (3E)-hex-3-enoic acid (CFc000320469)

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

CFc000320469

Molecule Identification

Common Name

(3E)-hex-3-enoic acid

Definition

trans-hex-3-enoic acid, also known as (3E)-3-hexenoic acid or 6:1, N-3 trans, 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. trans-hex-3-enoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E)-3-Hexenoic acid	ChEBI
(e)-3-Hexenoic acid	ChEBI
3-trans-Hexenoic acid	ChEBI
6:1, N-3 trans	ChEBI
C6:1, N-3 trans	ChEBI
Hex-3t-enoic acid	ChEBI
trans-3-Hexenoic acid	ChEBI
trans-Hex-3-ensaeure	ChEBI
(3E)-3-Hexenoate	Generator
(e)-3-Hexenoate	Generator
3-trans-Hexenoate	Generator
Hex-3t-enoate	Generator
trans-3-Hexenoate	Generator
trans-Hex-3-enoate	Generator
(e)-Hex-3-enoate	Generator
Hydrosorbate	Generator

Chemical Formula

C₆H₁₀O₂

Average Molecular Weight

114.144

Monoisotopic Molecular Weight

114.068079562

IUPAC Name

(3E)-hex-3-enoic acid

Traditional Name

trans-3-hexenoic acid

CAS Registry Number

1577-18-0

SMILES

[H]\C(CC)=C(\[H])CC(O)=O

InChI Identifier

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+

InChI Key

XXHDAWYDNSXJQM-ONEGZZNKSA-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

3-hexenoic acid (CHEBI:49285 )
Unsaturated fatty acids (LMFA01030009 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.8 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.45	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	4.93	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	12.58 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282708

PDB ID

Not Available

ChEBI ID

49285

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3E)-hex-3-enoic acid (CFc000320469)

MOL for CFc000320469 ((3E)-hex-3-enoic acid)

3D MOL for CFc000320469 ((3E)-hex-3-enoic acid)

3D SDF for CFc000320469 ((3E)-hex-3-enoic acid)

3D-SDF for CFc000320469 ((3E)-hex-3-enoic acid)

PDB for CFc000320469 ((3E)-hex-3-enoic acid)

3D PDB for CFc000320469 ((3E)-hex-3-enoic acid)

SMILES for CFc000320469 ((3E)-hex-3-enoic acid)

INCHI for CFc000320469 ((3E)-hex-3-enoic acid)

Structure for CFc000320469 ((3E)-hex-3-enoic acid)

3D Structure for CFc000320469 ((3E)-hex-3-enoic acid)