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

• ChemBase ID: 242851
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: n1(c(c(cc1C)/C=C/C(=O)O)C)CCC
• Canonical SMILES: CCCn1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C12H17NO2/c1-4-7-13-9(2)8-11(10(13)3)5-6-12(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)/b6-5+
• InChIKey: RVUQJFGITSAJDF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373456
• PubChem SID: 164298761
• PubChem CID: 2535000

CALCULATED PROPERTIES

• Acid pKa: 4.89341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0160203
• LogD (pH = 7.4): 0.24952105
• Log P: 2.7180994
• Molar Refractivity: 62.2874 cm^3
• Polarizability: 22.869474 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%