2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 232357
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: n1(c(c(cc1C)C=O)C)CC(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)CC(C)C)C
• InChI: InChI=1S/C11H17NO/c1-8(2)6-12-9(3)5-11(7-13)10(12)4/h5,7-8H,6H2,1-4H3
• InChIKey: WTOBFOKEYMYMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(2-methylpropyl)pyrrole-3-carbaldehyde
• Synonyms: 1-Isobutyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD04621551
• PubChem SID: 164288267
• PubChem CID: 2393655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.632734
• LogD (pH = 7.4): 2.632734
• Log P: 2.632734
• Molar Refractivity: 56.3411 cm^3
• Polarizability: 20.747274 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%