2-(3-methylcyclopentylidene)acetic acid

• ChemBase ID: 236562
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C\1(=C\C(=O)O)/CC(CC1)C
• Canonical SMILES: CC1CC/C(=C\C(=O)O)/C1
• InChI: InChI=1S/C8H12O2/c1-6-2-3-7(4-6)5-8(9)10/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: OVUHMAYNWSARPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylcyclopentylidene)acetic acid
• IUPAC Traditional name: (3-methylcyclopentylidene)acetic acid
• Synonyms: 2-(3-methylcyclopentylidene)acetic acid

Database IDs

• MDL Number: MFCD19230620
• PubChem SID: 164292472
• PubChem CID: 55302517

CALCULATED PROPERTIES

• Acid pKa: 4.9900823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2489023
• LogD (pH = 7.4): -0.50444376
• Log P: 1.8753741
• Molar Refractivity: 39.1953 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%