3-(cyclohexylformamido)butanoic acid

• ChemBase ID: 268948
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(NC(CC(=O)O)C)C1CCCCC1
• Canonical SMILES: CC(CC(=O)O)NC(=O)C1CCCCC1
• InChI: InChI=1S/C11H19NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: RDQVGLDLIKZCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylformamido)butanoic acid
• IUPAC Traditional name: 3-(cyclohexylformamido)butanoic acid
• Synonyms: 3-(cyclohexylformamido)butanoic acid

Database IDs

• MDL Number: MFCD11647060
• PubChem SID: 164324858
• PubChem CID: 43092437

CALCULATED PROPERTIES

• Acid pKa: 4.6809163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5588765
• LogD (pH = 7.4): -1.2189785
• Log P: 1.4384611
• Molar Refractivity: 55.7676 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%