1,1-diethyl 3-(benzyloxy)cyclobutane-1,1-dicarboxylate

• ChemBase ID: 796671
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: C1(CC(C1)OCc1ccccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC(C1)OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C17H22O5/c1-3-20-15(18)17(16(19)21-4-2)10-14(11-17)22-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
• InChIKey: OSQKNXLJUGYQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl 3-(benzyloxy)cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl 3-(benzyloxy)cyclobutane-1,1-dicarboxylate
• Synonyms: Diethyl 3-(benzyloxy)cyclobutane-1,1-dicarboxylate

Database IDs

• CAS Number: 54166-15-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.735011
• LogD (pH = 7.4): 2.735011
• Log P: 2.735011
• Molar Refractivity: 80.9308 cm^3
• Polarizability: 32.096855 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%