(2E)-3-[4-(ethoxycarbonyl)-1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 252137
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(c(c(n(c1C)CC)C)/C=C/C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1/C=C/C(=O)O)C)CC
• InChI: InChI=1S/C14H19NO4/c1-5-15-9(3)11(7-8-12(16)17)13(10(15)4)14(18)19-6-2/h7-8H,5-6H2,1-4H3,(H,16,17)/b8-7+
• InChIKey: FJLVYIAXOQTVNM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(ethoxycarbonyl)-1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(ethoxycarbonyl)-1-ethyl-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(ethoxycarbonyl)-1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD08239616
• PubChem SID: 164308047
• PubChem CID: 9167305

CALCULATED PROPERTIES

• Acid pKa: 4.315387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3457066
• LogD (pH = 7.4): -0.39587542
• Log P: 2.555862
• Molar Refractivity: 74.5373 cm^3
• Polarizability: 27.33291 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.438

Product Information

• Purity: 95%