3-hydroxy-2,2-dimethylcyclobutan-1-one

• ChemBase ID: 247817
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(C(=O)CC1O)(C)C
• Canonical SMILES: OC1CC(=O)C1(C)C
• InChI: InChI=1S/C6H10O2/c1-6(2)4(7)3-5(6)8/h4,7H,3H2,1-2H3
• InChIKey: HIHXJYFTNFBAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylcyclobutan-1-one
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylcyclobutan-1-one
• Synonyms: 3-hydroxy-2,2-dimethylcyclobutan-1-one

Database IDs

• PubChem SID: 164303727
• PubChem CID: 71758314

CALCULATED PROPERTIES

• Acid pKa: 14.443435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6231539
• LogD (pH = 7.4): 0.62315387
• Log P: 0.6231539
• Molar Refractivity: 29.4824 cm^3
• Polarizability: 11.765034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%