(adamantan-1-yl)(phenyl)methanone

• ChemBase ID: 113107
• Molecular Formular: C17H20O
• Molecular Mass: 240.3401
• Monoisotopic Mass: 240.15141526
• SMILES: C12(C(=O)c3ccccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)c1ccccc1
• InChI: InChI=1S/C17H20O/c18-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
• InChIKey: IYXCOHWIYKULSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (adamantan-1-yl)(phenyl)methanone
• IUPAC Traditional name: (adamantan-1-yl)(phenyl)methanone
• Synonyms: Adamantan-1-yl-phenyl-methanone

Database IDs

• CAS Number: 31919-47-8
• PubChem SID: 162097691
• PubChem CID: 424877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1340156
• LogD (pH = 7.4): 4.1340156
• Log P: 4.1340156
• Molar Refractivity: 72.2054 cm^3
• Polarizability: 28.471739 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.878

Product Information

• Purity: 95+%