2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 240954
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C13H19NO5/c1-5-18-13(16)11-8(2)10(9(3)14-11)12(15)19-7-6-17-4/h14H,5-7H2,1-4H3
• InChIKey: KDQWRUXDLLGCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD06363483
• PubChem SID: 164296864
• PubChem CID: 2554554

CALCULATED PROPERTIES

• Acid pKa: 10.05781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0028896
• LogD (pH = 7.4): 2.0020633
• Log P: 2.0029001
• Molar Refractivity: 70.7279 cm^3
• Polarizability: 26.71457 Å^3
• Polar Surface Area: 77.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%