4-ethoxy-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 81309
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C=C(C1)OCC)CCCOC
• Canonical SMILES: COCCCN1CC(=CC1=O)OCC
• InChI: InChI=1S/C10H17NO3/c1-3-14-9-7-10(12)11(8-9)5-4-6-13-2/h7H,3-6,8H2,1-2H3
• InChIKey: HSJMVZIIYXITIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-ethoxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
• Synonyms: 4-ethoxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one

Database IDs

• MDL Number: MFCD01570007
• PubChem SID: 162068428
• PubChem CID: 2777180

CALCULATED PROPERTIES

• Acid pKa: 9.038744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.39056915
• LogD (pH = 7.4): -0.40028742
• Log P: -0.39042962
• Molar Refractivity: 55.3949 cm^3
• Polarizability: 20.796312 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true