ChemFOnt: Showing chemical card for 2,6,10-Trimethyldodecanoic acid (CFc000022452)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:47 UTC

Chemfont ID

CFc000022452

Molecule Identification

Common Name

2,6,10-Trimethyldodecanoic acid

Definition

2,6,10-Trimethyldodecanoic acid is found in fruits. Constituent of the stem bark of Mangifera indica (mango).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6,10-Trimethyldodecanoate	Generator
12-Farnesanoic acid	HMDB
Mangfarnasoic acid	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.403

Monoisotopic Molecular Weight

242.224580206

IUPAC Name

2,6,10-trimethyldodecanoic acid

Traditional Name

2,6,10-trimethyldodecanoic acid

CAS Registry Number

168254-98-6

SMILES

CCC(C)CCCC(C)CCCC(C)C(O)=O

InChI Identifier

InChI=1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)

InChI Key

QSRPPMDQXUXZAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Cellular substructure

Route of exposure

Ingestion (HMDB: HMDB0041588)

Endogenous (HMDB: HMDB0041588)

Plant (HMDB: HMDB0041588)

Animal (HMDB: HMDB0041588)

Food (HMDB: HMDB0041588)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0041588)

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041588)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041588)

Lipid metabolism pathway (HMDB: HMDB0041588)

Cellular process

Cell signaling (HMDB: HMDB0041588)

Biochemical process

Lipid transport (HMDB: HMDB0041588)

Biological role

Energy source (HMDB: HMDB0041588)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant (HMDB: HMDB0041588)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.6	ChemAxon
logS	-5.2	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	10	ChemAxon
Refractivity	72.35 m³·mol⁻¹	ChemAxon
Polarizability	30.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available