2-(adamantan-1-yl)-1-phenylethan-1-one

• ChemBase ID: 113920
• Molecular Formular: C18H22O
• Molecular Mass: 254.36668
• Monoisotopic Mass: 254.16706532
• SMILES: C12(CC(=O)c3ccccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H22O/c19-17(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2
• InChIKey: YRBSXKFXIFONEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-yl)-1-phenylethanone
• Synonyms: 2-Adamantan-1-yl-1-phenyl-ethanone; 2-(1-adamantyl)-1-phenylethanone

Database IDs

• CAS Number: 27648-26-6
• MDL Number: MFCD01846977
• PubChem SID: 162098824
• PubChem CID: 526920

CALCULATED PROPERTIES

• Acid pKa: 17.75885
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0666494
• LogD (pH = 7.4): 4.0666494
• Log P: 4.0666494
• Molar Refractivity: 76.7546 cm^3
• Polarizability: 30.317966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.351
• Hydrophobicity(logP): 4.859

Product Information

• Purity: 95%; 95+%