ChemFOnt: Showing chemical card for 2-hydroxynonanoic acid (CFc000151348)

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

CFc000151348

Molecule Identification

Common Name

2-hydroxynonanoic acid

Definition

2-hydroxynonanoic acid, also known as 2-hydroxy pelargonate, 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. 2-hydroxynonanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy pelargonic acid	ChEBI
2-Hydroxy pelargonate	Generator
2-Hydroxynonanoate	Generator

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.24

Monoisotopic Molecular Weight

174.12559444

IUPAC Name

2-hydroxynonanoic acid

Traditional Name

2-hydroxy pelargonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)

InChI Key

BTJFTHOOADNOOS-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
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:73753 )
medium-chain fatty acid (CHEBI:73753 )
Hydroxy fatty acids (LMFA01050024 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.27	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-3.8	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	7	ChemAxon
Refractivity	46.37 m³·mol⁻¹	ChemAxon
Polarizability	20.28 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

HMDB0170940

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

5282897

PDB ID

Not Available

ChEBI ID

73753

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxynonanoic acid (CFc000151348)

MOL for CFc000151348 (2-hydroxynonanoic acid)

3D MOL for CFc000151348 (2-hydroxynonanoic acid)

3D SDF for CFc000151348 (2-hydroxynonanoic acid)

3D-SDF for CFc000151348 (2-hydroxynonanoic acid)

PDB for CFc000151348 (2-hydroxynonanoic acid)

3D PDB for CFc000151348 (2-hydroxynonanoic acid)

SMILES for CFc000151348 (2-hydroxynonanoic acid)

INCHI for CFc000151348 (2-hydroxynonanoic acid)

Structure for CFc000151348 (2-hydroxynonanoic acid)

3D Structure for CFc000151348 (2-hydroxynonanoic acid)