3-cyclopentyl-2-methylpropanoic acid

• ChemBase ID: 274920
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C(CC1CCCC1)C)O
• Canonical SMILES: CC(C(=O)O)CC1CCCC1
• InChI: InChI=1S/C9H16O2/c1-7(9(10)11)6-8-4-2-3-5-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: YOQLLMVFOYOIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-2-methylpropanoic acid
• IUPAC Traditional name: 3-cyclopentyl-2-methylpropanoic acid
• Synonyms: 3-cyclopentyl-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD14651252
• PubChem SID: 164330830
• PubChem CID: 20261004

CALCULATED PROPERTIES

• Acid pKa: 4.959365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9716449
• LogD (pH = 7.4): 0.21356484
• Log P: 2.6217442
• Molar Refractivity: 42.9955 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%