2-(cyclopentylmethyl)pentanoic acid

• ChemBase ID: 274511
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(=O)(C(CC1CCCC1)CCC)O
• Canonical SMILES: CCCC(C(=O)O)CC1CCCC1
• InChI: InChI=1S/C11H20O2/c1-2-5-10(11(12)13)8-9-6-3-4-7-9/h9-10H,2-8H2,1H3,(H,12,13)
• InChIKey: LNJSYAKSDAYQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14694966
• PubChem SID: 164330421
• PubChem CID: 54593210

CALCULATED PROPERTIES

• Acid pKa: 5.047095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9272199
• LogD (pH = 7.4): 1.1840528
• Log P: 3.5108817
• Molar Refractivity: 52.1975 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.793

Product Information

• Purity: 95%