1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 203761
• Molecular Formular: C18H31NO3
• Molecular Mass: 309.44364
• Monoisotopic Mass: 309.23039386
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3
• InChIKey: CEHGAKFXTIQVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164259671
• PubChem CID: 3816005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6365302
• LogD (pH = 7.4): 2.6365302
• Log P: 2.6365302
• Molar Refractivity: 87.0333 cm^3
• Polarizability: 34.399803 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds