ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate

• ChemBase ID: 169849
• Molecular Formular: C23H36O2
• Molecular Mass: 344.53074
• Monoisotopic Mass: 344.27153039
• SMILES: C(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC)C
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
• InChI: InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-22H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: RKAKAVQIMCZXPE-AAQCHOMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
• IUPAC Traditional name: ethyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
• Synonyms: (6Z,9Z,12Z,15Z,18Z)-6,9,12,15,18-Heneicosapentaenoic Acid Ethyl Ester; (all-Z)-6,9,12,15,18-Heneicosapentaenoic Acid Ethyl Ester

Database IDs

• CAS Number: 131775-86-5
• PubChem SID: 162263981
• PubChem CID: 12054554

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1725197
• LogD (pH = 7.4): 7.1725197
• Log P: 7.1725197
• Molar Refractivity: 115.1893 cm^3
• Polarizability: 42.71878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H245610

A fatty acid ester from marine oils; it is used for prophylaxis and treatment of hypertension, hypertriglyceridemia, hypercholesterolemia.

REFERENCES

• Chan., et al.: Clin. Chem., 48, 877 ( 2002), Yokoyama, et al.: Lancet, 369, 109 (2007)