ChemFOnt: Showing chemical card for 2-hydroxynonadecanoic acid (CFc000141859)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:27 UTC

Chemfont ID

CFc000141859

Molecule Identification

Common Name

2-hydroxynonadecanoic acid

Definition

2-hydroxy-nonadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 2-hydroxy-nonadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-nonadecanoate	Generator
2-Hydroxynonadecanoate	Generator

Chemical Formula

C₁₉H₃₈O₃

Average Molecular Weight

314.51

Monoisotopic Molecular Weight

314.282095084

IUPAC Name

2-hydroxynonadecanoic acid

Traditional Name

2-hydroxynonadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h18,20H,2-17H2,1H3,(H,21,22)

InChI Key

PYNCEZHRMYECCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:84855 )
Hydroxy fatty acids (LMFA01050071 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	7.58	ALOGPS
logP	6.72	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.26	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	17	ChemAxon
Refractivity	92.38 m³·mol⁻¹	ChemAxon
Polarizability	41.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161451

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

Not Available

PDB ID

Not Available

ChEBI ID

84855

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxynonadecanoic acid (CFc000141859)

MOL for CFc000141859 (2-hydroxynonadecanoic acid)

3D MOL for CFc000141859 (2-hydroxynonadecanoic acid)

3D SDF for CFc000141859 (2-hydroxynonadecanoic acid)

3D-SDF for CFc000141859 (2-hydroxynonadecanoic acid)

PDB for CFc000141859 (2-hydroxynonadecanoic acid)

3D PDB for CFc000141859 (2-hydroxynonadecanoic acid)

SMILES for CFc000141859 (2-hydroxynonadecanoic acid)

INCHI for CFc000141859 (2-hydroxynonadecanoic acid)

Structure for CFc000141859 (2-hydroxynonadecanoic acid)

3D Structure for CFc000141859 (2-hydroxynonadecanoic acid)