(2E)-3-(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

• ChemBase ID: 247277
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)C1CCCCC1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)C1CCCCC1)C
• InChI: InChI=1S/C15H21NO2/c1-11-10-13(8-9-15(17)18)12(2)16(11)14-6-4-3-5-7-14/h8-10,14H,3-7H2,1-2H3,(H,17,18)/b9-8+
• InChIKey: BPFHXBYBEYVPMZ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655408
• PubChem SID: 164303187
• PubChem CID: 6235470

CALCULATED PROPERTIES

• Acid pKa: 4.7280183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7989829
• LogD (pH = 7.4): 1.0215974
• Log P: 3.6380396
• Molar Refractivity: 74.029 cm^3
• Polarizability: 27.6648 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.34

Product Information

• Purity: 95%