(2E,8S)-deca-2,9-dien-4,6-diyne-1,8-diol

• ChemBase ID: 304545
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: OC/C=C/C#CC#C[C@H](C=C)O
• Canonical SMILES: OC/C=C/C#CC#C[C@H](C=C)O
• InChI: InChI=1S/C10H10O2/c1-2-10(12)8-6-4-3-5-7-9-11/h2,5,7,10-12H,1,9H2/b7-5+/t10-/m0/s1
• InChIKey: BAULTANCNGCCJT-STUBTGCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,8S)-deca-2,9-dien-4,6-diyne-1,8-diol
• IUPAC Traditional name: (2E,8S)-deca-2,9-dien-4,6-diyne-1,8-diol
• Synonyms: (S,E)-Deca-2,9-diene-4,6-diyne-1,8-diol

Database IDs

• CAS Number: 931114-98-6

CALCULATED PROPERTIES

• Acid pKa: 13.183966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0572414
• LogD (pH = 7.4): 1.0572407
• Log P: 1.0572414
• Molar Refractivity: 50.8319 cm^3
• Polarizability: 17.70782 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil