1-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]ethan-1-one

• ChemBase ID: 159241
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: [C@]12(C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C)C)C(=O)C
• Canonical SMILES: CC(=O)[C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C14H22O/c1-10(15)14-6-11-4-12(2,8-14)7-13(3,5-11)9-14/h11H,4-9H2,1-3H3/t11-,12+,13-,14-
• InChIKey: MYLDWXYQFICXKK-YXSUXZIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]ethanone
• Synonyms: 3,5-Dimethyl-1-adamantyl Methyl Ketone; 1-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)ethanone; 1-Acetyl-3,5-dimethyl Adamantane

Database IDs

• CAS Number: 40430-57-7
• PubChem SID: 162253376
• PubChem CID: 71312872

CALCULATED PROPERTIES

• Acid pKa: 19.293606
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3094962
• LogD (pH = 7.4): 3.3094962
• Log P: 3.3094962
• Molar Refractivity: 60.8896 cm^3
• Polarizability: 24.406591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true