ChemFOnt: Showing chemical card for 6-oxooctanoic acid (CFc000320521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:52 UTC

Chemfont ID

CFc000320521

Molecule Identification

Common Name

6-oxooctanoic acid

Definition

6-Oxooctanoic acid, also known as 6-oxooctanoate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 6-Oxooctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Oxooctanoate	Generator

Chemical Formula

C₈H₁₄O₃

Average Molecular Weight

158.197

Monoisotopic Molecular Weight

158.094294311

IUPAC Name

6-oxooctanoic acid

Traditional Name

6-keto-n-caprylic acid

CAS Registry Number

Not Available

SMILES

CCC(=O)CCCCC(O)=O

InChI Identifier

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

InChI Key

PUOYTVHCFIDKJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Ketone
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

Oxo fatty acids (LMFA01060020 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.6 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.52	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.92 m³·mol⁻¹	ChemAxon
Polarizability	17.35 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

70305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-oxooctanoic acid (CFc000320521)

MOL for CFc000320521 (6-oxooctanoic acid)

3D MOL for CFc000320521 (6-oxooctanoic acid)

3D SDF for CFc000320521 (6-oxooctanoic acid)

3D-SDF for CFc000320521 (6-oxooctanoic acid)

PDB for CFc000320521 (6-oxooctanoic acid)

3D PDB for CFc000320521 (6-oxooctanoic acid)

SMILES for CFc000320521 (6-oxooctanoic acid)

INCHI for CFc000320521 (6-oxooctanoic acid)

Structure for CFc000320521 (6-oxooctanoic acid)

3D Structure for CFc000320521 (6-oxooctanoic acid)