ChemFOnt: Showing chemical card for 3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid (CFc000227615)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:49 UTC

Chemfont ID

CFc000227615

Molecule Identification

Common Name

3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid

Definition

3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic 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-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,7,11,15-Tetramethylhexadeca-2,4,6,10,14-pentaenoate	Generator
3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoate	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.458

Monoisotopic Molecular Weight

302.224580206

IUPAC Name

3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

Traditional Name

3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	6.27	ALOGPS
logP	5.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.05	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	9	ChemAxon
Refractivity	99.77 m³·mol⁻¹	ChemAxon
Polarizability	37.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256310

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23353227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114741

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-2,4,6,10,14-hexadecapentaenoic acid (CFc000227615)

MOL for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

3D MOL for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

3D SDF for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

3D-SDF for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

PDB for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

3D PDB for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

SMILES for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

INCHI for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

Structure for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)

3D Structure for CFc000227615 (3,7,11,15-Tetramethyl-2,4,6,10,14-hexadecapentaenoic acid)