[4-(benzyloxy)cyclohexyl](cyclohexyl)methanone

• ChemBase ID: 161782
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1C(CCC(C1)C(=O)C1CCCCC1)OCc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)C1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H28O2/c21-20(17-9-5-2-6-10-17)18-11-13-19(14-12-18)22-15-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9-15H2
• InChIKey: LOOMVWCDSXMACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)cyclohexyl](cyclohexyl)methanone
• IUPAC Traditional name: [4-(benzyloxy)cyclohexyl](cyclohexyl)methanone
• Synonyms: Cyclohexyl-(4-benzyloxycyclohexyl)methanone; Cyclohexyl[4-(phenylmethoxy)cyclohexyl]methanone; 4-Benzyloxy-cyclohexyl Ketone (Mixture of Diastereomers)

Database IDs

• CAS Number: 1159977-06-6
• PubChem SID: 162255917
• PubChem CID: 46780769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.314165
• LogD (pH = 7.4): 5.314165
• Log P: 5.314165
• Molar Refractivity: 89.6325 cm^3
• Polarizability: 35.428013 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid