ChemFOnt: Showing chemical card for 10-Methyltridecanoic acid (CFc000042197)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:34 UTC

Chemfont ID

CFc000042197

Molecule Identification

Common Name

10-Methyltridecanoic acid

Definition

10-Methyltridecanoic 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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Methyltridecanoate	Generator

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

10-methyltridecanoic acid

Traditional Name

10-methyltridecanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(C)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

OVRJJCKGCSPVGT-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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061781)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.82	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	67.83 m³·mol⁻¹	ChemAxon
Polarizability	29.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061781

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

22251834

PDB ID

Not Available

ChEBI ID

90062

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10-Methyltridecanoic acid (CFc000042197)

MOL for CFc000042197 (10-Methyltridecanoic acid)

3D MOL for CFc000042197 (10-Methyltridecanoic acid)

3D SDF for CFc000042197 (10-Methyltridecanoic acid)

3D-SDF for CFc000042197 (10-Methyltridecanoic acid)

PDB for CFc000042197 (10-Methyltridecanoic acid)

3D PDB for CFc000042197 (10-Methyltridecanoic acid)

SMILES for CFc000042197 (10-Methyltridecanoic acid)

INCHI for CFc000042197 (10-Methyltridecanoic acid)

Structure for CFc000042197 (10-Methyltridecanoic acid)

3D Structure for CFc000042197 (10-Methyltridecanoic acid)