(2Z)-3-[cyclohexyl(methyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 234744
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C(=O)(/C=C\C(=O)O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)/C=C\C(=O)O)C1CCCCC1
• InChI: InChI=1S/C11H17NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h7-9H,2-6H2,1H3,(H,14,15)/b8-7-
• InChIKey: IRBGCRGCLJXWBN-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[cyclohexyl(methyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[cyclohexyl(methyl)carbamoyl]prop-2-enoic acid
• Synonyms: (2Z)-4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00656069
• PubChem SID: 164290654
• PubChem CID: 1678745

CALCULATED PROPERTIES

• Acid pKa: 3.9125328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2069126
• LogD (pH = 7.4): -1.8146567
• Log P: 1.3987657
• Molar Refractivity: 57.2368 cm^3
• Polarizability: 21.772215 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%