2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 213627
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: c1(c(c([nH]c1C#CCCCC)C(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCCCC#Cc1[nH]c(c(c1C(=O)OCC)C)C(=O)OCC
• InChI: InChI=1S/C17H23NO4/c1-5-8-9-10-11-13-14(16(19)21-6-2)12(4)15(18-13)17(20)22-7-3/h18H,5-9H2,1-4H3
• InChIKey: UTCWLFPYOYOLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 5-(hex-1-yn-1-yl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• PubChem SID: 164269537
• PubChem CID: 4868639

CALCULATED PROPERTIES

• Acid pKa: 8.2592125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.447432
• LogD (pH = 7.4): 4.39914
• Log P: 4.448095
• Molar Refractivity: 83.6369 cm^3
• Polarizability: 32.298878 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds