3-(cyclopent-1-en-1-yl)prop-2-enoic acid

• ChemBase ID: 285043
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C(=O)(/C=C/C1=CCCC1)O
• Canonical SMILES: OC(=O)/C=C/C1=CCCC1
• InChI: InChI=1S/C8H10O2/c9-8(10)6-5-7-3-1-2-4-7/h3,5-6H,1-2,4H2,(H,9,10)
• InChIKey: JDGXYCZZEIQOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopent-1-en-1-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(cyclopent-1-en-1-yl)prop-2-enoic acid
• Synonyms: 3-(cyclopent-1-en-1-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD03093333
• PubChem SID: 180670574
• PubChem CID: 10820590

CALCULATED PROPERTIES

• Acid pKa: 4.904902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9780975
• LogD (pH = 7.4): -0.78710455
• Log P: 1.671002
• Molar Refractivity: 40.3643 cm^3
• Polarizability: 14.766205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%