2-(cyclopentylmethyl)-3-methylbutanoic acid

• ChemBase ID: 275677
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(=O)(C(CC1CCCC1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)CC1CCCC1)C
• InChI: InChI=1S/C11H20O2/c1-8(2)10(11(12)13)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3,(H,12,13)
• InChIKey: SPIOVZORWGHRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(cyclopentylmethyl)-3-methylbutanoic acid
• Synonyms: 2-(cyclopentylmethyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD14694967
• PubChem SID: 164331587
• PubChem CID: 54593810

CALCULATED PROPERTIES

• Acid pKa: 5.043506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7670171
• LogD (pH = 7.4): 1.0231555
• Log P: 3.353332
• Molar Refractivity: 52.1451 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%