ChemFOnt: Showing chemical card for 3-hydroxyoct-6-enoic acid (CFc000320493)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:49 UTC

Chemfont ID

CFc000320493

Molecule Identification

Common Name

3-hydroxyoct-6-enoic acid

Definition

3-HYDROXYOCT-6-ENOIC ACID, also known as 3-hydroxyoct-6-enoate or 3-hydroxy-6-octenoic acid, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-HYDROXYOCT-6-ENOIC ACID is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-HYDROXYOCT-6-enoate	Generator
3-Hydroxy-6-octenoic acid	MeSH
3-HOEA	MeSH

Chemical Formula

C₈H₁₄O₃

Average Molecular Weight

158.197

Monoisotopic Molecular Weight

158.094294311

IUPAC Name

3-hydroxyoct-6-enoic acid

Traditional Name

3-hydroxyoct-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC=CCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-3,7,9H,4-6H2,1H3,(H,10,11)

InChI Key

UYHGBTRCKCDOGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	20.2 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.11	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.91 m³·mol⁻¹	ChemAxon
Polarizability	17.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

23349505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125297

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxyoct-6-enoic acid (CFc000320493)

MOL for CFc000320493 (3-hydroxyoct-6-enoic acid)

3D MOL for CFc000320493 (3-hydroxyoct-6-enoic acid)

3D SDF for CFc000320493 (3-hydroxyoct-6-enoic acid)

3D-SDF for CFc000320493 (3-hydroxyoct-6-enoic acid)

PDB for CFc000320493 (3-hydroxyoct-6-enoic acid)

3D PDB for CFc000320493 (3-hydroxyoct-6-enoic acid)

SMILES for CFc000320493 (3-hydroxyoct-6-enoic acid)

INCHI for CFc000320493 (3-hydroxyoct-6-enoic acid)

Structure for CFc000320493 (3-hydroxyoct-6-enoic acid)

3D Structure for CFc000320493 (3-hydroxyoct-6-enoic acid)