ChemFOnt: Showing chemical card for 4-hydroxy-4,8,12-trimethyltridecanoic acid (CFc000164462)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:09 UTC

Chemfont ID

CFc000164462

Molecule Identification

Common Name

4-hydroxy-4,8,12-trimethyltridecanoic acid

Definition

4-hydroxy-4,8,12-trimethyltridecanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4-hydroxy-4,8,12-trimethyltridecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-4,8,12-trimethyltridecanoate	Generator

Chemical Formula

C₁₆H₃₂O₃

Average Molecular Weight

272.429

Monoisotopic Molecular Weight

272.23514489

IUPAC Name

4-hydroxy-4,8,12-trimethyltridecanoic acid

Traditional Name

4-hydroxy-4,8,12-trimethyltridecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H32O3/c1-13(2)7-5-8-14(3)9-6-11-16(4,19)12-10-15(17)18/h13-14,19H,5-12H2,1-4H3,(H,17,18)

InChI Key

KDTHCCJDGPAJRK-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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.69 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184174

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-4,8,12-trimethyltridecanoic acid (CFc000164462)

MOL for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

3D MOL for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

3D SDF for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

3D-SDF for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

PDB for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

3D PDB for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

SMILES for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

INCHI for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

Structure for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)

3D Structure for CFc000164462 (4-hydroxy-4,8,12-trimethyltridecanoic acid)