1,2-dimethyl 3-methylcyclopropane-1,2-dicarboxylate

• ChemBase ID: 85241
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O=C(C1C(C1C)C(=O)OC)OC
• Canonical SMILES: COC(=O)C1C(C1C)C(=O)OC
• InChI: InChI=1S/C8H12O4/c1-4-5(7(9)11-2)6(4)8(10)12-3/h4-6H,1-3H3
• InChIKey: RXDPFIPAMAIMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 3-methylcyclopropane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 3-methylcyclopropane-1,2-dicarboxylate
• Synonyms: dimethyl 3-methylcyclopropane-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD00832436
• PubChem SID: 162072357
• PubChem CID: 2724840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35800222
• LogD (pH = 7.4): 0.35800222
• Log P: 0.35800222
• Molar Refractivity: 40.3696 cm^3
• Polarizability: 16.363478 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true