bicyclo[2.2.2]octan-2-one

• ChemBase ID: 294767
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: O=C1C2CCC(CC2)C1
• Canonical SMILES: O=C1CC2CCC1CC2
• InChI: InChI=1S/C8H12O/c9-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2
• InChIKey: VEPYQCZRVLNDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]octan-2-one
• IUPAC Traditional name: bicyclo[2.2.2]octan-2-one
• Synonyms: Bicyclo[2.2.2]octan-2-one

Database IDs

• CAS Number: 2716-23-6
• PubChem SID: 180680298
• PubChem CID: 137688

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8544737
• Log P: 1.8544737
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8544737
• Molar Refractivity: 35.5683 cm^3
• Polarizability: 14.0777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%