1,7,7-trimethyl-3-(phenylmethylidene)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 108422
• Molecular Formular: C17H20O
• Molecular Mass: 240.3401
• Monoisotopic Mass: 240.15141526
• SMILES: CC1(C)C2CCC1(C)C(=O)/C/2=C\c1ccccc1
• Canonical SMILES: O=C1/C(=C\c2ccccc2)/C2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
• InChIKey: OIQXFRANQVWXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-3-(phenylmethylidene)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-3-(phenylmethylidene)bicyclo[2.2.1]heptan-2-one
• Synonyms: BENZAL CAMPHOR

Database IDs

• CAS Number: 15087-24-8
• EC Number: 239-139-9
• PubChem SID: 162094182
• PubChem CID: 5376976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6074324
• LogD (pH = 7.4): 4.6074324
• Log P: 4.6074324
• Molar Refractivity: 74.6384 cm^3
• Polarizability: 29.072208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207303

MP Biomedicals Rare Chemical collection