3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one

• ChemBase ID: 198512
• Molecular Formular: C17H31NO3
• Molecular Mass: 297.43294
• Monoisotopic Mass: 297.23039386
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)N1CCOCC1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H31NO3/c1-13(2)15(14-5-8-21-17(3,4)12-14)11-16(19)18-6-9-20-10-7-18/h13-15H,5-12H2,1-4H3
• InChIKey: LNRDXHLVGYUFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one

Database IDs

• PubChem SID: 164254422
• PubChem CID: 3559188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9684846
• LogD (pH = 7.4): 1.9684976
• Log P: 1.9684979
• Molar Refractivity: 84.0158 cm^3
• Polarizability: 33.17761 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds