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

• ChemBase ID: 123514
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(n(c(c1C)C)CCOC)C)C=O
• Canonical SMILES: COCCn1c(C)c(c(c1C)C=O)C
• InChI: InChI=1S/C11H17NO2/c1-8-9(2)12(5-6-14-4)10(3)11(8)7-13/h7H,5-6H2,1-4H3
• InChIKey: HCNRRFUOIKGTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217867
• PubChem CID: 30030212

CALCULATED PROPERTIES

• Molar Refractivity: 58.6816 cm^3
• Polarizability: 21.361992 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8548769
• LogD (pH = 7.4): 1.8548769
• Log P: 1.8548769