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

• ChemBase ID: 263460
• Molecular Formular: C18H22O
• Molecular Mass: 254.36668
• Monoisotopic Mass: 254.16706532
• SMILES: C12(C(=O)Cc3ccccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)Cc1ccccc1
• InChI: InChI=1S/C18H22O/c19-17(9-13-4-2-1-3-5-13)18-10-14-6-15(11-18)8-16(7-14)12-18/h1-5,14-16H,6-12H2
• InChIKey: SKTHMJQGDPAHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-phenylethanone
• Synonyms: 1-(adamantan-1-yl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD02632250
• PubChem SID: 164319370
• PubChem CID: 584911

CALCULATED PROPERTIES

• Acid pKa: 15.3901415
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5437417
• LogD (pH = 7.4): 4.5437417
• Log P: 4.5437417
• Molar Refractivity: 76.6613 cm^3
• Polarizability: 30.337542 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.089

Product Information

• Purity: 95%