3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

• ChemBase ID: 181122
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: C1(=O)NC(=O)CC1c1ccc(cc1)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)C1CC(=O)NC1=O)C
• InChI: InChI=1S/C19H27NO3/c1-14(2)7-5-3-4-6-12-23-16-10-8-15(9-11-16)17-13-18(21)20-19(17)22/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: YDHVSMZGODJWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164237032
• PubChem CID: 3585342

CALCULATED PROPERTIES

• Acid pKa: 9.810456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9148192
• LogD (pH = 7.4): 3.9131749
• Log P: 3.9148402
• Molar Refractivity: 90.2403 cm^3
• Polarizability: 35.49195 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds