2-methylcyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 240152
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=C(CCC1)C)C(=O)O
• Canonical SMILES: CC1=C(CCC1)C(=O)O
• InChI: InChI=1S/C7H10O2/c1-5-3-2-4-6(5)7(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: QXKNDUSXGFIHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclopent-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-methylcyclopent-1-ene-1-carboxylic acid
• Synonyms: 2-methylcyclopent-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD03936156
• PubChem SID: 164296062
• PubChem CID: 3017746

CALCULATED PROPERTIES

• Acid pKa: 4.8345103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7894971
• LogD (pH = 7.4): -0.9825387
• Log P: 1.5393368
• Molar Refractivity: 34.4028 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: 130 - 132°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%