2-cyclopentyl-2-methylpropanoic acid

• ChemBase ID: 243665
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(C(=O)O)(C1CCCC1)(C)C
• Canonical SMILES: OC(=O)C(C1CCCC1)(C)C
• InChI: InChI=1S/C9H16O2/c1-9(2,8(10)11)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: FBQSUMKPOXEXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-2-methylpropanoic acid
• IUPAC Traditional name: 2-cyclopentyl-2-methylpropanoic acid
• Synonyms: 2-cyclopentyl-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD18431153
• PubChem SID: 164299575
• PubChem CID: 69722490

CALCULATED PROPERTIES

• Acid pKa: 4.910934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0450819
• LogD (pH = 7.4): 0.2805892
• Log P: 2.7331898
• Molar Refractivity: 42.8955 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%