ChemFOnt: Showing chemical card for 22-oxooctacosanoic acid (CFc000146748)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:32 UTC

Chemfont ID

CFc000146748

Molecule Identification

Common Name

22-oxooctacosanoic acid

Definition

22-oxooctacosanoic acid 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. 22-oxooctacosanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
22-Oxooctacosanoate	Generator

Chemical Formula

C₂₈H₅₄O₃

Average Molecular Weight

438.737

Monoisotopic Molecular Weight

438.407295599

IUPAC Name

22-oxooctacosanoic acid

Traditional Name

22-oxooctacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C28H54O3/c1-2-3-4-21-24-27(29)25-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)

InChI Key

WCMWRWSRBGSGJY-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
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.1e-05 g/L	ALOGPS
logP	9.4	ALOGPS
logP	10.41	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-7.3	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	26	ChemAxon
Refractivity	132.94 m³·mol⁻¹	ChemAxon
Polarizability	59.82 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

HMDB0166340

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 22-oxooctacosanoic acid (CFc000146748)

MOL for CFc000146748 (22-oxooctacosanoic acid)

3D MOL for CFc000146748 (22-oxooctacosanoic acid)

3D SDF for CFc000146748 (22-oxooctacosanoic acid)

3D-SDF for CFc000146748 (22-oxooctacosanoic acid)

PDB for CFc000146748 (22-oxooctacosanoic acid)

3D PDB for CFc000146748 (22-oxooctacosanoic acid)

SMILES for CFc000146748 (22-oxooctacosanoic acid)

INCHI for CFc000146748 (22-oxooctacosanoic acid)

Structure for CFc000146748 (22-oxooctacosanoic acid)

3D Structure for CFc000146748 (22-oxooctacosanoic acid)