1,1-diethyl cyclopent-3-ene-1,1-dicarboxylate

• ChemBase ID: 812223
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C1(CC=CC1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC=CC1)C(=O)OCC
• InChI: InChI=1S/C11H16O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: AYKIAWRITOYVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl cyclopent-3-ene-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl cyclopent-3-ene-1,1-dicarboxylate
• Synonyms: CYCLOPENT-3-ENE-1,1-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 21622-00-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8367771
• LogD (pH = 7.4): 1.8367771
• Log P: 1.8367771
• Molar Refractivity: 55.6151 cm^3
• Polarizability: 21.590794 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%