ChemFOnt: Showing chemical card for 4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid (CFc000164492)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:12 UTC

Chemfont ID

CFc000164492

Molecule Identification

Common Name

4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid

Definition

4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,8,12-Trimethyl-2-(sulfooxy)tridecanoate	Generator
4,8,12-Trimethyl-2-(sulphooxy)tridecanoate	Generator
4,8,12-Trimethyl-2-(sulphooxy)tridecanoic acid	Generator

Chemical Formula

C₁₆H₃₂O₆S

Average Molecular Weight

352.49

Monoisotopic Molecular Weight

352.191959924

IUPAC Name

4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid

Traditional Name

4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H32O6S/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16(17)18)22-23(19,20)21/h12-15H,5-11H2,1-4H3,(H,17,18)(H,19,20,21)

InChI Key

KVDCNXWCGLBAQQ-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
Long-chain fatty acid
Sulfated fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.005 g/L	ALOGPS
logP	2.02	ALOGPS
logP	4.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	88.41 m³·mol⁻¹	ChemAxon
Polarizability	38.79 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

HMDB0184204

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 4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid (CFc000164492)

MOL for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

3D MOL for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

3D SDF for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

3D-SDF for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

PDB for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

3D PDB for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

SMILES for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

INCHI for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

Structure for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)

3D Structure for CFc000164492 (4,8,12-trimethyl-2-(sulfooxy)tridecanoic acid)