ChemFOnt: Showing chemical card for Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester (CFc000227054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:48 UTC

Chemfont ID

CFc000227054

Molecule Identification

Common Name

Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester

Definition

84494-72-4 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 84494-72-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Docosa-4,7,10,13,16,19-hexaenoate ethyl ester	Generator

Chemical Formula

C₂₄H₃₆O₂

Average Molecular Weight

356.55

Monoisotopic Molecular Weight

356.271530399

IUPAC Name

ethyl docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

ethyl docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

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/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3

InChI Key

ITNKVODZACVXDS-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
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	8.0e-05 g/L	ALOGPS
logP	7.09	ALOGPS
logP	7.26	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7	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	120.91 m³·mol⁻¹	ChemAxon
Polarizability	43.95 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

HMDB0252041

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121839

PDB ID

Not Available

ChEBI ID

95352

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester (CFc000227054)

MOL for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

3D MOL for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

3D SDF for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

3D-SDF for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

PDB for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

3D PDB for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

SMILES for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

INCHI for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

Structure for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)

3D Structure for CFc000227054 (Docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester)