ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

• ChemBase ID: 177862
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: 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\CCCCC(=O)OCC
• InChI: InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
• InChIKey: RIDOSNBWMUADGT-AFSLFLIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• IUPAC Traditional name: ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• Synonyms: (all-Z)- 6,9,12,15-Octadecatetraenoic Acid Ethyl Ester Ethyl Stearidonate; Moroctic Acid Ethyl Ester; Stearidonic Acid Ethyl Ester; (6Z,9Z,12Z,15Z)-6,9,12,15-Octadecatetraenoic Acid Ethyl Ester

Database IDs

• CAS Number: 119798-44-6
• PubChem SID: 164233772
• PubChem CID: 6450798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2007356
• LogD (pH = 7.4): 6.2007356
• Log P: 6.2007356
• Molar Refractivity: 100.2697 cm^3
• Polarizability: 37.41261 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S686460

A fatty acid ester as cholecystokinin receptor, used for preventing and treating gastric disorders.

REFERENCES

• Ghioni C., et al.: Lipids, 36, 145 (2001)