ChemFOnt: Showing chemical card for 9-hydroxynonanoic acid (CFc000151347)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:29 UTC

Chemfont ID

CFc000151347

Molecule Identification

Common Name

9-hydroxynonanoic acid

Definition

9-Hydroxynonanoic acid, also known as 9-hydroxy pelargonic acid or omega-hydroxynonanoate, 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. An omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. 9-Hydroxynonanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 9-Hydroxynonanoic acid has been detected, but not quantified in, potato. This could make 9-hydroxynonanoic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Hydroxy pelargonic acid	ChEBI
9-Hydroxypelargonic acid	ChEBI
Omega-hydroxynonanoic acid	ChEBI
9-Hydroxy pelargonate	Generator
9-Hydroxypelargonate	Generator
Omega-hydroxynonanoate	Generator
9-Hydroxynonanoate	Generator

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.2374

Monoisotopic Molecular Weight

174.125594442

IUPAC Name

9-hydroxynonanoic acid

Traditional Name

9-hydroxy pelargonic acid

CAS Registry Number

3788-56-5

SMILES

OCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)

InChI Key

AFZMICRBFKZNIH-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
Straight chain fatty acid
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:79121 )
straight-chain fatty acid (CHEBI:79121 )
omega-hydroxy fatty acid (CHEBI:79121 )
Hydroxy fatty acids (LMFA01050028 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.92 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.71	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-2	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	8	ChemAxon
Refractivity	46.81 m³·mol⁻¹	ChemAxon
Polarizability	20.52 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

External Links

HMDB ID

HMDB0170939

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007087

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

138052

PDB ID

Not Available

ChEBI ID

79121

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-hydroxynonanoic acid (CFc000151347)

MOL for CFc000151347 (9-hydroxynonanoic acid)

3D MOL for CFc000151347 (9-hydroxynonanoic acid)

3D SDF for CFc000151347 (9-hydroxynonanoic acid)

3D-SDF for CFc000151347 (9-hydroxynonanoic acid)

PDB for CFc000151347 (9-hydroxynonanoic acid)

3D PDB for CFc000151347 (9-hydroxynonanoic acid)

SMILES for CFc000151347 (9-hydroxynonanoic acid)

INCHI for CFc000151347 (9-hydroxynonanoic acid)

Structure for CFc000151347 (9-hydroxynonanoic acid)

3D Structure for CFc000151347 (9-hydroxynonanoic acid)