ChemFOnt: Showing chemical card for 3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid (CFc000139273)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:50 UTC

Chemfont ID

CFc000139273

Molecule Identification

Common Name

3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid

Definition

3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on 3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,7,11,15-Tetramethyl-2-(sulfooxy)hexadecanoate	Generator
3,7,11,15-Tetramethyl-2-(sulphooxy)hexadecanoate	Generator
3,7,11,15-Tetramethyl-2-(sulphooxy)hexadecanoic acid	Generator

Chemical Formula

C₂₀H₄₀O₆S

Average Molecular Weight

408.59

Monoisotopic Molecular Weight

408.254560182

IUPAC Name

3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid

Traditional Name

3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H40O6S/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20(21)22)26-27(23,24)25/h15-19H,6-14H2,1-5H3,(H,21,22)(H,23,24,25)

InChI Key

RCJDSYKWWVTMEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Sulfated fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.00088 g/L	ALOGPS
logP	3.44	ALOGPS
logP	6.67	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.5	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	16	ChemAxon
Refractivity	106.68 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0158865

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 3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid (CFc000139273)

MOL for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

3D MOL for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

3D SDF for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

3D-SDF for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

PDB for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

3D PDB for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

SMILES for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

INCHI for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

Structure for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)

3D Structure for CFc000139273 (3,7,11,15-tetramethyl-2-(sulfooxy)hexadecanoic acid)