methyl 3,3-dimethoxycyclobutane-1-carboxylate

• ChemBase ID: 288529
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: O=C(C1CC(OC)(OC)C1)OC
• Canonical SMILES: COC(=O)C1CC(C1)(OC)OC
• InChI: InChI=1S/C8H14O4/c1-10-7(9)6-4-8(5-6,11-2)12-3/h6H,4-5H2,1-3H3
• InChIKey: CHNARWNKXNPXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dimethoxycyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 3,3-dimethoxycyclobutane-1-carboxylate
• Synonyms: Methyl 3,3-dimethoxycyclobutanecarboxylate

Database IDs

• CAS Number: 98231-07-3
• MDL Number: MFCD11111944
• PubChem SID: 180674060
• PubChem CID: 10487446

CALCULATED PROPERTIES

• Acid pKa: 19.907543
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39936075
• LogD (pH = 7.4): 0.39936075
• Log P: 0.39936075
• Molar Refractivity: 42.273 cm^3
• Polarizability: 16.966852 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%