(2E)-3-(2,2-dimethyloxan-4-yl)prop-2-enamide

• ChemBase ID: 184562
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C(=O)(/C=C/C1CC(OCC1)(C)C)N
• Canonical SMILES: NC(=O)/C=C/C1CCOC(C1)(C)C
• InChI: InChI=1S/C10H17NO2/c1-10(2)7-8(5-6-13-10)3-4-9(11)12/h3-4,8H,5-7H2,1-2H3,(H2,11,12)/b4-3+
• InChIKey: IBBXTABKBOZGAN-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,2-dimethyloxan-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2,2-dimethyloxan-4-yl)prop-2-enamide

Database IDs

• PubChem SID: 164240472
• PubChem CID: 5912904

CALCULATED PROPERTIES

• Acid pKa: 16.673426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71880287
• LogD (pH = 7.4): 0.71886206
• Log P: 0.7188628
• Molar Refractivity: 52.543 cm^3
• Polarizability: 20.081154 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds