1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate

• ChemBase ID: 92355
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: O=C(C1CC(=C)CC1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C1CC(=C)CC1C(=O)OCC
• InChI: InChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h9-10H,3-7H2,1-2H3
• InChIKey: VRFHDEASKDWEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate
• Synonyms: Diethyl 4-methylenecyclopentane-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD08543452
• PubChem SID: 162079053
• PubChem CID: 556160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6131097
• LogD (pH = 7.4): 1.6131097
• Log P: 1.6131097
• Molar Refractivity: 58.8463 cm^3
• Polarizability: 23.422491 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true