1-(ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid

• ChemBase ID: 812224
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1(CC=CC1)(C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC=CC1)C(=O)O
• InChI: InChI=1S/C9H12O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h3-4H,2,5-6H2,1H3,(H,10,11)
• InChIKey: LIIWCZWMZNRZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
• Synonyms: 1-(ETHOXYCARBONYL)-3-CYCLOPENTENE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 76910-08-2

CALCULATED PROPERTIES

• Acid pKa: 4.043332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13385122
• LogD (pH = 7.4): -1.7996155
• Log P: 1.3340751
• Molar Refractivity: 46.0974 cm^3
• Polarizability: 17.69615 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%