(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol

• ChemBase ID: 304626
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: C=C[C@H](C#CC#C[C@H](/C=C\CCCCCCCCO)O)O
• Canonical SMILES: O[C@H](C#CC#C[C@@H](C=C)O)/C=C\CCCCCCCCO
• InChI: InChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/b14-9-/t17-,18+/m1/s1
• InChIKey: MLGPZCOVWKAPPH-BEMCDONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
• IUPAC Traditional name: (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
• Synonyms: 9,17-Octadecadiene-12,14-diyne-1,11,16-triol

Database IDs

• CAS Number: 211238-60-7

CALCULATED PROPERTIES

• Acid pKa: 13.025444
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3829796
• LogD (pH = 7.4): 3.3829787
• Log P: 3.3829796
• Molar Refractivity: 89.1554 cm^3
• Polarizability: 33.062153 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil