3-(benzyloxy)-2,2-dimethylcyclobutan-1-ol

• ChemBase ID: 247703
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C1(C(CC1O)OCc1ccccc1)(C)C
• Canonical SMILES: OC1CC(C1(C)C)OCc1ccccc1
• InChI: InChI=1S/C13H18O2/c1-13(2)11(14)8-12(13)15-9-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3
• InChIKey: BJKWKWODHKPZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-ol
• IUPAC Traditional name: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-ol
• Synonyms: 3-(benzyloxy)-2,2-dimethylcyclobutan-1-ol

Database IDs

• MDL Number: MFCD21756139
• PubChem SID: 164303613
• PubChem CID: 66366274

CALCULATED PROPERTIES

• Acid pKa: 14.703195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1985245
• LogD (pH = 7.4): 2.1985242
• Log P: 2.1985245
• Molar Refractivity: 59.7789 cm^3
• Polarizability: 23.799244 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%