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Docosahexaenoic acid ethyl ester

CAT: 0127-BUP15937Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
81926-94-5
Synonyms
Ethyl docosahexaenoate
Smiles
CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

Chemical Information

Docosahexaenoic acid ethyl ester

Ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.

CAS Number81926-94-5
PubChem CID9831416
IUPAC Nameethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Molecular FormulaC24H36O2
Molecular Weight356.5
XLogP6.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
Heavy Atom Count26
Formal Charge0
Complexity490
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC
InChI
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/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKey
ITNKVODZACVXDS-YNUSHXQLSA-N
Chemical Structure
2D Structure
2D structure of Docosahexaenoic acid ethyl ester
CAS: 81926-94-5
CID: 9831416
Formula: C24H36O2
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
Exact Mass356.271530387
Monoisotopic Mass356.271530387
Topological Polar Surface Area26.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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