bicyclo[3.3.1]nonan-9-one

• ChemBase ID: 80406
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: O=C1C2CCCC1CCC2
• Canonical SMILES: O=C1C2CCCC1CCC2
• InChI: InChI=1S/C9H14O/c10-9-7-3-1-4-8(9)6-2-5-7/h7-8H,1-6H2
• InChIKey: SKTMMSQPXGWCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: bicyclo[3.3.1]nonan-9-one
• Synonyms: bicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD00074752
• PubChem SID: 162067526
• PubChem CID: 86638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5550096
• LogD (pH = 7.4): 2.5550096
• Log P: 2.5550096
• Molar Refractivity: 40.1952 cm^3
• Polarizability: 15.920088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true