ChemFOnt: Showing chemical card for 2-hydroxyoctacosanoic acid (CFc000163780)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:55 UTC

Chemfont ID

CFc000163780

Molecule Identification

Common Name

2-hydroxyoctacosanoic acid

Definition

Octacosanoic acid, 2-hydroxy- belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Octacosanoic acid, 2-hydroxy- is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyoctacosanoate	Generator

Chemical Formula

C₂₈H₅₆O₃

Average Molecular Weight

440.753

Monoisotopic Molecular Weight

440.422945663

IUPAC Name

2-hydroxyoctacosanoic acid

Traditional Name

2-hydroxyoctacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)

InChI Key

FYDAGLSVOSNEBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:85340 )
very long-chain fatty acid (CHEBI:85340 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	9.72	ALOGPS
logP	10.72	ChemAxon
logS	-7.2	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	26	ChemAxon
Refractivity	133.79 m³·mol⁻¹	ChemAxon
Polarizability	60.95 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

HMDB0183461

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

22179045

PDB ID

Not Available

ChEBI ID

85340

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxyoctacosanoic acid (CFc000163780)

MOL for CFc000163780 (2-hydroxyoctacosanoic acid)

3D MOL for CFc000163780 (2-hydroxyoctacosanoic acid)

3D SDF for CFc000163780 (2-hydroxyoctacosanoic acid)

3D-SDF for CFc000163780 (2-hydroxyoctacosanoic acid)

PDB for CFc000163780 (2-hydroxyoctacosanoic acid)

3D PDB for CFc000163780 (2-hydroxyoctacosanoic acid)

SMILES for CFc000163780 (2-hydroxyoctacosanoic acid)

INCHI for CFc000163780 (2-hydroxyoctacosanoic acid)

Structure for CFc000163780 (2-hydroxyoctacosanoic acid)

3D Structure for CFc000163780 (2-hydroxyoctacosanoic acid)