4-(2-cyclopentylacetamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 267440
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)CC1CCCC1
• Canonical SMILES: O=C(NC1CCC(CC1)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C14H23NO3/c16-13(9-10-3-1-2-4-10)15-12-7-5-11(6-8-12)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)
• InChIKey: ZQTOWMUIHYMGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopentylacetamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(2-cyclopentylacetamido)cyclohexane-1-carboxylic acid
• Synonyms: 4-(2-cyclopentylacetamido)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13167836
• PubChem SID: 164323350
• PubChem CID: 47003024

CALCULATED PROPERTIES

• Acid pKa: 4.266931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81719035
• LogD (pH = 7.4): -0.9140169
• Log P: 2.0729377
• Molar Refractivity: 67.793 cm^3
• Polarizability: 26.801348 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%