N-(2,2-dimethyloxan-4-yl)-6-methyl-3-(propan-2-yl)heptanamide

• ChemBase ID: 220839
• Molecular Formular: C18H35NO2
• Molecular Mass: 297.476
• Monoisotopic Mass: 297.26677937
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(CCC(C)C)C(C)C
• Canonical SMILES: CC(CCC(C(C)C)CC(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H35NO2/c1-13(2)7-8-15(14(3)4)11-17(20)19-16-9-10-21-18(5,6)12-16/h13-16H,7-12H2,1-6H3,(H,19,20)
• InChIKey: KALBIOVQHQVRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-6-methyl-3-(propan-2-yl)heptanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-isopropyl-6-methylheptanamide

Database IDs

• PubChem SID: 164276749
• PubChem CID: 42648678

CALCULATED PROPERTIES

• Acid pKa: 16.28384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6361353
• LogD (pH = 7.4): 3.6361616
• Log P: 3.636162
• Molar Refractivity: 88.1728 cm^3
• Polarizability: 35.055714 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds