2,6-bis(phenylmethylidene)cyclohexan-1-one

• ChemBase ID: 106876
• Molecular Formular: C20H18O
• Molecular Mass: 274.35632
• Monoisotopic Mass: 274.1357652
• SMILES: O=C1/C(=C/c2ccccc2)/CCC/C/1=C/c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC/C/1=C/c1ccccc1
• InChI: InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2
• InChIKey: CTKKGXDAWIAYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(phenylmethylidene)cyclohexan-1-one; (2Z,6E)-2,6-bis(phenylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: 2,6-dibenzylidenecyclohexanone; (2Z,6E)-2,6-bis(phenylmethylidene)cyclohexan-1-one
• Synonyms: 2,6-DIBENZYLIDENECYCLOHEXANONE; (2Z,6E)-2,6-dibenzylidenecyclohexanone

Database IDs

• CAS Number: 897-78-9
• PubChem SID: 162093467
• PubChem CID: 1550328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5970874
• LogD (pH = 7.4): 5.5970874
• Log P: 5.5970874
• Molar Refractivity: 88.5402 cm^3
• Polarizability: 33.7589 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201732

MP Biomedicals Rare Chemical collection