ChemFOnt: Showing chemical card for 3,7R,11R,15-tetramethyl-hexadecanoic acid (CFc000042932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:42 UTC

Chemfont ID

CFc000042932

Molecule Identification

Common Name

3,7R,11R,15-tetramethyl-hexadecanoic acid

Definition

3,7R,11R,15-tetramethyl-hexadecanoic acid is classified as a member of the Acyclic diterpenoids. Acyclic diterpenoids are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 3,7R,11R,15-tetramethyl-hexadecanoic acid is considered to be practically insoluble (in water) and acidic. 3,7R,11R,15-tetramethyl-hexadecanoic acid is an isoprenoid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phytanate	Generator
3,7R,11R,15-Tetramethyl-hexadecanoate	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Weight

312.538

Monoisotopic Molecular Weight

312.302830528

IUPAC Name

(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

Traditional Name

phytanic acid

CAS Registry Number

14721-66-5

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O

InChI Identifier

InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1

InChI Key

RLCKHJSFHOZMDR-PWCSWUJKSA-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
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Acyclic diterpenoids (LMPR0104010004 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062520)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	7.28	ALOGPS
logP	7.4	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	5.04	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	14	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	40.73 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

HMDB0062520

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

Phytanic acid

METLIN ID

Not Available

PubChem Compound

468706

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7R,11R,15-tetramethyl-hexadecanoic acid (CFc000042932)

MOL for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D MOL for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D SDF for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D-SDF for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

PDB for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D PDB for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

SMILES for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

INCHI for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

Structure for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)

3D Structure for CFc000042932 (3,7R,11R,15-tetramethyl-hexadecanoic acid)