2,2-dimethylcyclobutane-1,3-diol

• ChemBase ID: 247993
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1(C(CC1O)O)(C)C
• Canonical SMILES: OC1CC(C1(C)C)O
• InChI: InChI=1S/C6H12O2/c1-6(2)4(7)3-5(6)8/h4-5,7-8H,3H2,1-2H3
• InChIKey: CREZVKNYLKCGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylcyclobutane-1,3-diol
• IUPAC Traditional name: 2,2-dimethylcyclobutane-1,3-diol
• Synonyms: 2,2-dimethylcyclobutane-1,3-diol

Database IDs

• PubChem SID: 164303903
• PubChem CID: 57239380

CALCULATED PROPERTIES

• Acid pKa: 14.403178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16907527
• LogD (pH = 7.4): -0.16907531
• Log P: -0.16907527
• Molar Refractivity: 30.4151 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%