2,4,5-trimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123517
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: n1(c(c(c(c1C)C)C=O)C)CC1OCCC1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)CC1CCCO1
• InChI: InChI=1S/C13H19NO2/c1-9-10(2)14(11(3)13(9)8-15)7-12-5-4-6-16-12/h8,12H,4-7H2,1-3H3
• InChIKey: RTCIMGGSQZVQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162217870
• PubChem CID: 43866453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3204415
• LogD (pH = 7.4): 2.3204415
• Log P: 2.3204415
• Molar Refractivity: 65.8928 cm^3
• Polarizability: 24.315649 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true