2-[(1Z)-cyclopentylidene]acetic acid

• ChemBase ID: 261697
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C(=C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)C=C1CCCC1
• InChI: InChI=1S/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h5H,1-4H2,(H,8,9)
• InChIKey: CGXLEHPBUZPLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-cyclopentylidene]acetic acid
• IUPAC Traditional name: (1Z)-cyclopentylideneacetic acid
• Synonyms: 2-cyclopentylideneacetic acid

Database IDs

• MDL Number: MFCD00034645
• PubChem SID: 164317607
• PubChem CID: 297453

CALCULATED PROPERTIES

• Acid pKa: 4.903945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8946883
• LogD (pH = 7.4): -0.8706245
• Log P: 1.588355
• Molar Refractivity: 34.6467 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%