2-{bicyclo[2.2.1]hept-5-en-2-yl}but-3-yn-2-ol

• ChemBase ID: 118982
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: C1(C2C=CC(C1)C2)C(C#C)(O)C
• Canonical SMILES: CC(C#C)(C1CC2CC1C=C2)O
• InChI: InChI=1S/C11H14O/c1-3-11(2,12)10-7-8-4-5-9(10)6-8/h1,4-5,8-10,12H,6-7H2,2H3
• InChIKey: FNQWHJAPJGOWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]hept-5-en-2-yl}but-3-yn-2-ol
• IUPAC Traditional name: 2-{bicyclo[2.2.1]hept-5-en-2-yl}but-3-yn-2-ol
• Synonyms: 2-((1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl)but-3-yn-2-ol

Database IDs

• PubChem SID: 162107298
• PubChem CID: 548760

CALCULATED PROPERTIES

• Acid pKa: 16.954464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.467955
• LogD (pH = 7.4): 1.467955
• Log P: 1.467955
• Molar Refractivity: 49.7055 cm^3
• Polarizability: 18.81635 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true