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

• ChemBase ID: 181032
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1C(=O)C(CC1=O)Cc1ccc(cc1)OCCCCC(C)C
• Canonical SMILES: CC(CCCCOc1ccc(cc1)CC1CC(=O)NC1=O)C
• InChI: InChI=1S/C18H25NO3/c1-13(2)5-3-4-10-22-16-8-6-14(7-9-16)11-15-12-17(20)19-18(15)21/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: IDDRXWLVNVMXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236942
• PubChem CID: 3732972

CALCULATED PROPERTIES

• Acid pKa: 10.156921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.470262
• LogD (pH = 7.4): 3.4695208
• Log P: 3.4702716
• Molar Refractivity: 85.6393 cm^3
• Polarizability: 33.652393 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds