ChemFOnt: Showing chemical card for 9-Methyldodecanoic acid (CFc000042244)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:39 UTC

Chemfont ID

CFc000042244

Molecule Identification

Common Name

9-Methyldodecanoic acid

Definition

9-Methyldodecanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Methyldodecanoate	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

9-methyldodecanoic acid

Traditional Name

9-methyl lauric acid

CAS Registry Number

Not Available

SMILES

CCCC(C)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H26O2/c1-3-9-12(2)10-7-5-4-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

InChI Key

NQWYEPPIHUGBHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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 (LMFA01020068 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061828)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.72	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	10	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	27.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061828

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

5282643

PDB ID

Not Available

ChEBI ID

88622

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-Methyldodecanoic acid (CFc000042244)

MOL for CFc000042244 (9-Methyldodecanoic acid)

3D MOL for CFc000042244 (9-Methyldodecanoic acid)

3D SDF for CFc000042244 (9-Methyldodecanoic acid)

3D-SDF for CFc000042244 (9-Methyldodecanoic acid)

PDB for CFc000042244 (9-Methyldodecanoic acid)

3D PDB for CFc000042244 (9-Methyldodecanoic acid)

SMILES for CFc000042244 (9-Methyldodecanoic acid)

INCHI for CFc000042244 (9-Methyldodecanoic acid)

Structure for CFc000042244 (9-Methyldodecanoic acid)

3D Structure for CFc000042244 (9-Methyldodecanoic acid)