ChemFOnt: Showing chemical card for 21-methyldocosanoic acid (CFc000319943)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:47 UTC

Chemfont ID

CFc000319943

Molecule Identification

Common Name

21-methyldocosanoic acid

Definition

Isotricosanoic acid, also known as isotricosanoate, 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. Isotricosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isotricosanoate	Generator

Chemical Formula

C₂₃H₄₆O₂

Average Molecular Weight

354.619

Monoisotopic Molecular Weight

354.349780721

IUPAC Name

21-methyldocosanoic acid

Traditional Name

21-methyldocosanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

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

InChI Key

BQKXBLINRIKSGC-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
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

Branched fatty acids (LMFA01020230 )

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	9.27	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	49.09 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 21-methyldocosanoic acid (CFc000319943)

MOL for CFc000319943 (21-methyldocosanoic acid)

3D MOL for CFc000319943 (21-methyldocosanoic acid)

3D SDF for CFc000319943 (21-methyldocosanoic acid)

3D-SDF for CFc000319943 (21-methyldocosanoic acid)

PDB for CFc000319943 (21-methyldocosanoic acid)

3D PDB for CFc000319943 (21-methyldocosanoic acid)

SMILES for CFc000319943 (21-methyldocosanoic acid)

INCHI for CFc000319943 (21-methyldocosanoic acid)

Structure for CFc000319943 (21-methyldocosanoic acid)

3D Structure for CFc000319943 (21-methyldocosanoic acid)