5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 230886
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1C(=O)NC(C1=O)(CCC(C)C)C
• Canonical SMILES: CC(CCC1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C9H16N2O2/c1-6(2)4-5-9(3)7(12)10-8(13)11-9/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
• InChIKey: DCAOECLJIPVXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-Methyl-5-(3-methyl-butyl)-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03951039
• PubChem SID: 164286796
• PubChem CID: 3818243

CALCULATED PROPERTIES

• Acid pKa: 10.198049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2499799
• LogD (pH = 7.4): 1.2493055
• Log P: 1.2499884
• Molar Refractivity: 48.5279 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%