ChemFOnt: Showing chemical card for 3-methylhenicosanoic acid (CFc000319940)

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

CFc000319940

Molecule Identification

Common Name

3-methylhenicosanoic acid

Definition

3-methyl-heneicosanoic 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. 3-methyl-heneicosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-heneicosanoate	Generator

Chemical Formula

C₂₂H₄₄O₂

Average Molecular Weight

340.592

Monoisotopic Molecular Weight

340.334130657

IUPAC Name

3-methylhenicosanoic acid

Traditional Name

3-methylhenicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(C)CC(O)=O

InChI Identifier

InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

InChI Key

XWZDKRSAHZJFFY-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
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

Branched fatty acids (LMFA01020228 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.2e-05 g/L	ALOGPS
logP	9.12	ALOGPS
logP	8.77	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	5	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	19	ChemAxon
Refractivity	104.64 m³·mol⁻¹	ChemAxon
Polarizability	46.67 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

4471745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-methylhenicosanoic acid (CFc000319940)

MOL for CFc000319940 (3-methylhenicosanoic acid)

3D MOL for CFc000319940 (3-methylhenicosanoic acid)

3D SDF for CFc000319940 (3-methylhenicosanoic acid)

3D-SDF for CFc000319940 (3-methylhenicosanoic acid)

PDB for CFc000319940 (3-methylhenicosanoic acid)

3D PDB for CFc000319940 (3-methylhenicosanoic acid)

SMILES for CFc000319940 (3-methylhenicosanoic acid)

INCHI for CFc000319940 (3-methylhenicosanoic acid)

Structure for CFc000319940 (3-methylhenicosanoic acid)

3D Structure for CFc000319940 (3-methylhenicosanoic acid)