1,1-diethyl 3-hydroxycyclobutane-1,1-dicarboxylate

• ChemBase ID: 289545
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: O=C(C1(C(=O)OCC)CC(O)C1)OCC
• Canonical SMILES: CCOC(=O)C1(CC(C1)O)C(=O)OCC
• InChI: InChI=1S/C10H16O5/c1-3-14-8(12)10(5-7(11)6-10)9(13)15-4-2/h7,11H,3-6H2,1-2H3
• InChIKey: HCVGFHCQRXXAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl 3-hydroxycyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl 3-hydroxycyclobutane-1,1-dicarboxylate
• Synonyms: Diethyl 3-hydroxycyclobutane-1,1-dicarboxylate

Database IDs

• CAS Number: 99974-66-0
• PubChem SID: 180675076
• PubChem CID: 14728564

CALCULATED PROPERTIES

• Acid pKa: 15.418851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36741155
• LogD (pH = 7.4): 0.36741155
• Log P: 0.36741155
• Molar Refractivity: 51.567 cm^3
• Polarizability: 20.688139 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%