ethyl (9S,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate

• ChemBase ID: 306116
• Molecular Formular: C20H36O5
• Molecular Mass: 356.49684
• Monoisotopic Mass: 356.25627425
• SMILES: [C@@H]([C@H](C/C=C\CC)O)(/C=C/[C@H](CCCCCCCC(=O)OCC)O)O
• Canonical SMILES: CC/C=C\C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)OCC)O)O)O
• InChI: InChI=1S/C20H36O5/c1-3-5-9-13-18(22)19(23)16-15-17(21)12-10-7-6-8-11-14-20(24)25-4-2/h5,9,15-19,21-23H,3-4,6-8,10-14H2,1-2H3/b9-5-,16-15+/t17-,18-,19-/m0/s1
• InChIKey: AIGAKACXYBHIMQ-NQWGKGKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (9S,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate
• IUPAC Traditional name: ethyl (9S,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate
• Synonyms: Ethyl 9,12,13-trihydroxyoctadeca-10,15-dienoate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 13.610893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3880532
• LogD (pH = 7.4): 3.3880527
• Log P: 3.3880532
• Molar Refractivity: 102.429 cm^3
• Polarizability: 39.708 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid