ChemFOnt: Showing chemical card for 20-methyldocosanoic acid (CFc000319952)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:48 UTC

Chemfont ID

CFc000319952

Molecule Identification

Common Name

20-methyldocosanoic acid

Definition

20-methyldocosanoic acid, also known as 20-methylbehenate, 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. 20-methyldocosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
20-Methylbehenic acid	ChEBI
20-Methylbehenate	Generator
20-Methyldocosanoate	Generator
(+)-20-Methyl-docosanoate	Generator

Chemical Formula

C₂₃H₄₆O₂

Average Molecular Weight

354.619

Monoisotopic Molecular Weight

354.349780721

IUPAC Name

20-methyldocosanoic acid

Traditional Name

20-methyldocosanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H46O2/c1-3-22(2)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)

InChI Key

MZRXKFZYUOFQRH-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
Methyl-branched fatty acid
Branched fatty acid
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

long-chain fatty acid (CHEBI:84878 )
branched-chain saturated fatty acid (CHEBI:84878 )
methyl-branched fatty acid (CHEBI:84878 )
Branched fatty acids (LMFA01020020 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.39	ALOGPS
logP	9.21	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.24 m³·mol⁻¹	ChemAxon
Polarizability	48.95 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

Not Available

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

5282604

PDB ID

Not Available

ChEBI ID

84878

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 20-methyldocosanoic acid (CFc000319952)

MOL for CFc000319952 (20-methyldocosanoic acid)

3D MOL for CFc000319952 (20-methyldocosanoic acid)

3D SDF for CFc000319952 (20-methyldocosanoic acid)

3D-SDF for CFc000319952 (20-methyldocosanoic acid)

PDB for CFc000319952 (20-methyldocosanoic acid)

3D PDB for CFc000319952 (20-methyldocosanoic acid)

SMILES for CFc000319952 (20-methyldocosanoic acid)

INCHI for CFc000319952 (20-methyldocosanoic acid)

Structure for CFc000319952 (20-methyldocosanoic acid)

3D Structure for CFc000319952 (20-methyldocosanoic acid)