2-(butylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 57347
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1(C(CCCC1)C(=O)NCCCC)C(=O)O
• Canonical SMILES: CCCCNC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: PSXSDJFHXYJJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(butylcarbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(Butylamino)carbonyl]cyclohexanecarboxylic acid

Database IDs

• CAS Number: 438613-40-2
• MDL Number: MFCD01355608
• PubChem SID: 162062110
• PubChem CID: 4413147

CALCULATED PROPERTIES

• Acid pKa: 4.699209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98976386
• LogD (pH = 7.4): -0.78804773
• Log P: 1.8535335
• Molar Refractivity: 60.6783 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false