1-acetamidocyclohexane-1-carboxylic acid

• ChemBase ID: 260784
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(C(=O)O)(NC(=O)C)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)NC(=O)C
• InChI: InChI=1S/C9H15NO3/c1-7(11)10-9(8(12)13)5-3-2-4-6-9/h2-6H2,1H3,(H,10,11)(H,12,13)
• InChIKey: APYLGUGGCARYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamidocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-acetamidocyclohexane-1-carboxylic acid
• Synonyms: 1-acetamidocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09933315
• PubChem SID: 164316694
• PubChem CID: 11672793

CALCULATED PROPERTIES

• Acid pKa: 4.0390296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77326846
• LogD (pH = 7.4): -2.437474
• Log P: 0.6987887
• Molar Refractivity: 46.5012 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%