ethyl cyclopent-3-ene-1-carboxylate

• ChemBase ID: 811837
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(CC=CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC=CC1
• InChI: InChI=1S/C8H12O2/c1-2-10-8(9)7-5-3-4-6-7/h3-4,7H,2,5-6H2,1H3
• InChIKey: CTLAIKSGNQPPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyclopent-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl cyclopent-3-ene-1-carboxylate
• Synonyms: 3-CYCLOPENTENE-1-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 21622-01-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5863682
• LogD (pH = 7.4): 1.5863682
• Log P: 1.5863682
• Molar Refractivity: 39.8792 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%