(3R,8S,9Z)-pentadeca-1,9-dien-4,6-diyne-3,8-diol

• ChemBase ID: 305854
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C=C[C@H](C#CC#C[C@H](/C=C\CCCCC)O)O
• Canonical SMILES: CCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C15H20O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h4,8,12,14-17H,2-3,5-7H2,1H3/b12-8-/t14-,15+/m1/s1
• InChIKey: KZRIUXSFFOWKRO-DHDOUQCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8S,9Z)-pentadeca-1,9-dien-4,6-diyne-3,8-diol
• IUPAC Traditional name: (3R,8S,9Z)-pentadeca-1,9-dien-4,6-diyne-3,8-diol
• Synonyms: Pentadeca-1,9Z-diene-4,6-diyne-3,8-diol; BBP02484

CALCULATED PROPERTIES

• Acid pKa: 13.025444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4859524
• LogD (pH = 7.4): 3.4859514
• Log P: 3.4859524
• Molar Refractivity: 73.4237 cm^3
• Polarizability: 26.923521 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil