ChemFOnt: Showing chemical card for 4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid (CFc000163715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:48 UTC

Chemfont ID

CFc000163715

Molecule Identification

Common Name

4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid

Definition

4-hydroxy-4,8,12,16-tetramethylheptadecanoic 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. 4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-4,8,12,16-tetramethylheptadecanoate	Generator

Chemical Formula

C₂₁H₄₂O₃

Average Molecular Weight

342.564

Monoisotopic Molecular Weight

342.313395212

IUPAC Name

4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid

Traditional Name

4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H42O3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5,24)16-14-20(22)23/h17-19,24H,6-16H2,1-5H3,(H,22,23)

InChI Key

RPEXYJHUQWYINB-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
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
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.00045 g/L	ALOGPS
logP	6.59	ALOGPS
logP	6.46	ChemAxon
logS	-5.9	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	15	ChemAxon
Refractivity	101.64 m³·mol⁻¹	ChemAxon
Polarizability	43.63 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

HMDB0183359

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-4,8,12,16-tetramethylheptadecanoic acid (CFc000163715)

MOL for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

3D MOL for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

3D SDF for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

3D-SDF for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

PDB for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

3D PDB for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

SMILES for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

INCHI for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

Structure for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)

3D Structure for CFc000163715 (4-hydroxy-4,8,12,16-tetramethylheptadecanoic acid)