ChemFOnt: Showing chemical card for 9-Oxo-nonanoic acid (CFc000075120)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:22 UTC

Chemfont ID

CFc000075120

Molecule Identification

Common Name

9-Oxo-nonanoic acid

Definition

9-oxo-nonanoic acid, also known as 8-Formyloctanoic acid or 9-Ketononanoate, is classified as a member of the medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 9-oxo-nonanoic acid is considered to be a slightly soluble (in water) and a weak acidic compound. 9-oxo-nonanoic acid can be synthesized from nonanoic acid. 9-oxo-nonanoic acid can be synthesized into 1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine. 9-oxo-nonanoic acid is a fatty acid lipid molecule. 9-oxo-nonanoic acid can be found in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Formyloctanoic acid	ChEBI
9-Ketononanoic acid	ChEBI
8-Formyloctanoate	Generator
9-Ketononanoate	Generator
9-oxo-Nonanoate	Generator
9-Oxononanoate	HMDB

Chemical Formula

C₉H₁₆O₃

Average Molecular Weight

172.224

Monoisotopic Molecular Weight

172.109944375

IUPAC Name

9-oxononanoic acid

Traditional Name

9-oxononanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCC=O

InChI Identifier

InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)

InChI Key

WLGDDELKYAWBBL-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
Straight chain fatty acid
Alpha-hydrogen aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aldehydic acid (CHEBI:78700 )
omega-oxo fatty acid (CHEBI:78700 )
medium-chain fatty acid (CHEBI:78700 )
Oxo fatty acids (C16322 )
Oxo fatty acids (LMFA01060160 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0094711)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Alpha-Linolenic Acid Metabolism (PathBank: SMP0121229)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	2.23	ALOGPS
logP	1.67	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-6.9	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	8	ChemAxon
Refractivity	45.62 m³·mol⁻¹	ChemAxon
Polarizability	19.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon