2-methylbicyclo[2.2.1]heptane-2,5-diol

• ChemBase ID: 80411
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OC1(C2CC(C1)C(C2)O)C
• Canonical SMILES: OC1CC2CC1CC2(C)O
• InChI: InChI=1S/C8H14O2/c1-8(10)4-5-2-6(8)3-7(5)9/h5-7,9-10H,2-4H2,1H3
• InChIKey: KCMGOCZMLWRHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbicyclo[2.2.1]heptane-2,5-diol
• IUPAC Traditional name: 2-methylbicyclo[2.2.1]heptane-2,5-diol
• Synonyms: 2-methylbicyclo[2.2.1]heptane-2,5-diol

Database IDs

• MDL Number: MFCD00180259
• PubChem SID: 162067531
• PubChem CID: 2776091

CALCULATED PROPERTIES

• Acid pKa: 14.543357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.003797311
• LogD (pH = 7.4): -0.0037973418
• Log P: -0.0037973106
• Molar Refractivity: 38.1232 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true