ChemFOnt: Showing chemical card for 3-oxoheptanoic acid (CFc000320485)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:48 UTC

Chemfont ID

CFc000320485

Molecule Identification

Common Name

3-oxoheptanoic acid

Definition

N-valeryl acetic acid, also known as N-valeryl acetate, 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. N-valeryl acetic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Valeryl acetate	Generator

Chemical Formula

C₇H₁₂O₃

Average Molecular Weight

144.1684

Monoisotopic Molecular Weight

144.07864425

IUPAC Name

3-oxoheptanoic acid

Traditional Name

n-valeryl acetic acid

CAS Registry Number

Not Available

SMILES

CCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)

InChI Key

PRRBQHNMYJRHFW-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
Beta-keto acid
Branched fatty acid
Methyl-branched fatty acid
Beta-hydroxy ketone
1,3-dicarbonyl compound
Fatty acyl
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxo fatty acids (LMFA01060012 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.15 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.59	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-7.5	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	5	ChemAxon
Refractivity	36.37 m³·mol⁻¹	ChemAxon
Polarizability	15.17 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

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

113342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-oxoheptanoic acid (CFc000320485)

MOL for CFc000320485 (3-oxoheptanoic acid)

3D MOL for CFc000320485 (3-oxoheptanoic acid)

3D SDF for CFc000320485 (3-oxoheptanoic acid)

3D-SDF for CFc000320485 (3-oxoheptanoic acid)

PDB for CFc000320485 (3-oxoheptanoic acid)

3D PDB for CFc000320485 (3-oxoheptanoic acid)

SMILES for CFc000320485 (3-oxoheptanoic acid)

INCHI for CFc000320485 (3-oxoheptanoic acid)

Structure for CFc000320485 (3-oxoheptanoic acid)

3D Structure for CFc000320485 (3-oxoheptanoic acid)