2-(3-methylcyclopentyl)acetic acid

• ChemBase ID: 237355
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(CC1CC(CC1)C)O
• Canonical SMILES: CC1CCC(C1)CC(=O)O
• InChI: InChI=1S/C8H14O2/c1-6-2-3-7(4-6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: BXPUDAKSSKGBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19228330
• PubChem SID: 164293265
• PubChem CID: 12383293

CALCULATED PROPERTIES

• Acid pKa: 4.9396186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2557211
• LogD (pH = 7.4): -0.5051281
• Log P: 1.9212084
• Molar Refractivity: 38.3686 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%