1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124123
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: n1(c(c(c(c1C)C)C=O)C)C1CCCC1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)C1CCCC1
• InChI: InChI=1S/C13H19NO/c1-9-10(2)14(11(3)13(9)8-15)12-6-4-5-7-12/h8,12H,4-7H2,1-3H3
• InChIKey: BUFFHKKTCAHPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-cyclopentyl-2,4,5-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1-cyclopentyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218476
• PubChem CID: 30030216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2565541
• LogD (pH = 7.4): 3.2565541
• Log P: 3.2565541
• Molar Refractivity: 64.0513 cm^3
• Polarizability: 23.62319 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true