4-oxoadamantan-1-yl acetate

• ChemBase ID: 307297
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C12(CC3C(=O)C(C1)CC(C3)C2)OC(=O)C
• Canonical SMILES: CC(=O)OC12CC3CC(C2)C(=O)C(C1)C3
• InChI: InChI=1S/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3
• InChIKey: HXHDLUJUHIBGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoadamantan-1-yl acetate
• IUPAC Traditional name: 4-oxoadamantan-1-yl acetate
• Synonyms: 4-oxo-1-adamantyl acetate

Database IDs

• CAS Number: 63382-10-5
• MDL Number: MFCD01825828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3466713
• LogD (pH = 7.4): 1.3466713
• Log P: 1.3466713
• Molar Refractivity: 53.7228 cm^3
• Polarizability: 21.511063 Å^3
• Polar Surface Area: 43.37 Å^2