5,7-dimethyladamantane-1,3-diol

• ChemBase ID: 263459
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C12(CC3(CC(C2)(CC(C1)(C3)C)C)O)O
• Canonical SMILES: CC12CC3(C)CC(C2)(CC(C1)(C3)O)O
• InChI: InChI=1S/C12H20O2/c1-9-3-10(2)6-11(13,4-9)8-12(14,5-9)7-10/h13-14H,3-8H2,1-2H3
• InChIKey: XNTKRLBGVHQKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyladamantane-1,3-diol
• IUPAC Traditional name: 5,7-dimethyladamantane-1,3-diol
• Synonyms: 5,7-dimethyladamantane-1,3-diol

Database IDs

• MDL Number: MFCD00077198
• PubChem SID: 164319369
• PubChem CID: 580605

CALCULATED PROPERTIES

• Acid pKa: 14.353264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78492236
• LogD (pH = 7.4): 0.7849223
• Log P: 0.78492236
• Molar Refractivity: 54.4668 cm^3
• Polarizability: 21.884403 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%