ChemFOnt: Showing chemical card for 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester (CFc000231089)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:10 UTC

Chemfont ID

CFc000231089

Molecule Identification

Common Name

2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester

Definition

2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester, also known as DH-ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6,8,10,12-Docosahexaenoate, ethyl ester	Generator
(all-Z)-Isomer, no locants for unsaturation OF 4,7,10,13,16,19-docosahexaenoic acid ethyl ester	MeSH
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester	MeSH
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester, (all-Z)-isomer	MeSH
DH-Ethyl ester	MeSH
Docosahexaenoic acid ethyl ester	MeSH

Chemical Formula

C₂₄H₃₆O₂

Average Molecular Weight

356.55

Monoisotopic Molecular Weight

356.271530399

IUPAC Name

ethyl docosa-2,4,6,8,10,12-hexaenoate

Traditional Name

ethyl docosa-2,4,6,8,10,12-hexaenoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC

InChI Identifier

InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3

InChI Key

TYLNXKAVUJJPMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.4e-05 g/L	ALOGPS
logP	7.61	ALOGPS
logP	7.85	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	120.88 m³·mol⁻¹	ChemAxon
Polarizability	47.3 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

HMDB0251557

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23253879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150680

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester (CFc000231089)

MOL for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D MOL for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D SDF for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D-SDF for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

PDB for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D PDB for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

SMILES for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

INCHI for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

Structure for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)

3D Structure for CFc000231089 (2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester)