4-hydroxyadamantan-2-one

• ChemBase ID: 796927
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C1C2C(C3C(=O)C1CC(C2)C3)O
• Canonical SMILES: OC1C2CC3CC1C(=O)C(C2)C3
• InChI: InChI=1S/C10H14O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9,11H,1-4H2
• InChIKey: MDHZLHGRJCMNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyadamantan-2-one
• IUPAC Traditional name: 4-hydroxyadamantan-2-one
• Synonyms: 4-HydroxyadaMantan-2-one

Database IDs

• CAS Number: 26278-43-3

CALCULATED PROPERTIES

• Acid pKa: 14.516733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0678959
• LogD (pH = 7.4): 1.0678959
• Log P: 1.0678959
• Molar Refractivity: 44.3277 cm^3
• Polarizability: 17.664183 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%