1-(3-methylbutyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 275386
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: n1(c(ccc1)C=O)CCC(C)C
• Canonical SMILES: O=Cc1cccn1CCC(C)C
• InChI: InChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3
• InChIKey: JVGRNRKMDAVBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-methylbutyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-methylbutyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD11909545
• PubChem SID: 164331296
• PubChem CID: 20560333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5202277
• LogD (pH = 7.4): 2.5202277
• Log P: 2.5202277
• Molar Refractivity: 50.5972 cm^3
• Polarizability: 19.061298 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%