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

• ChemBase ID: 123515
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(n(c(c1C)C)CCCOC)C)C=O
• Canonical SMILES: COCCCn1c(C)c(c(c1C)C=O)C
• InChI: InChI=1S/C12H19NO2/c1-9-10(2)13(6-5-7-15-4)11(3)12(9)8-14/h8H,5-7H2,1-4H3
• InChIKey: NFOCPBRXSIZUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217868
• PubChem CID: 30030214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9148366
• LogD (pH = 7.4): 1.9148366
• Log P: 1.9148366
• Molar Refractivity: 63.547 cm^3
• Polarizability: 23.201777 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true