ChemFOnt: Showing chemical card for 3,7,11-Trimethyldodeca-2,6,10-trienoic acid (CFc000231699)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:16 UTC

Chemfont ID

CFc000231699

Molecule Identification

Common Name

3,7,11-Trimethyldodeca-2,6,10-trienoic acid

Definition

farnesoic acid, also known as farnesoate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on farnesoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Farnesoate	Generator
3,7,11-Trimethyl-2,6,10-dodecatrienoic acid	MeSH
Farnesenic acid	MeSH

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Weight

236.355

Monoisotopic Molecular Weight

236.177630013

IUPAC Name

3,7,11-trimethyldodeca-2,6,10-trienoic acid

Traditional Name

farnesoic acid

CAS Registry Number

7548-13-2

SMILES

CC(C)=CCCC(C)=CCCC(C)=CC(O)=O

InChI Identifier

InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)

InChI Key

WJHFZYAELPOJIV-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

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,beta-unsaturated monocarboxylic acid (CHEBI:36969 )
trienoic fatty acid (CHEBI:36969 )
methyl-branched fatty acid (CHEBI:36969 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.12	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	7	ChemAxon
Refractivity	74.85 m³·mol⁻¹	ChemAxon
Polarizability	28.89 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

HMDB0252170

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93051

PDB ID

Not Available

ChEBI ID

36969

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7,11-Trimethyldodeca-2,6,10-trienoic acid (CFc000231699)

MOL for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

3D MOL for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

3D SDF for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

3D-SDF for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

PDB for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

3D PDB for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

SMILES for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

INCHI for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

Structure for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)

3D Structure for CFc000231699 (3,7,11-Trimethyldodeca-2,6,10-trienoic acid)