(2E)-3-(cyclohexylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 113111
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C(=O)(/C=C/C(=O)O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C10H15NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,12)(H,13,14)/b7-6+
• InChIKey: DEWAGGNAHQGYBD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(cyclohexylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(cyclohexylcarbamoyl)prop-2-enoic acid
• Synonyms: (2E)-4-(cyclohexylamino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 21477-59-8
• MDL Number: MFCD00086001
• PubChem SID: 162097751
• PubChem CID: 687307

CALCULATED PROPERTIES

• Acid pKa: 4.0865135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25606447
• LogD (pH = 7.4): -1.9351128
• Log P: 1.1750896
• Molar Refractivity: 52.3401 cm^3
• Polarizability: 19.941439 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.545

Product Information

• Purity: 95+%