N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 188118
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N(C1CC(OCC1)(C)C)(C(=O)C)CCCO
• Canonical SMILES: OCCCN(C1CCOC(C1)(C)C)C(=O)C
• InChI: InChI=1S/C12H23NO3/c1-10(15)13(6-4-7-14)11-5-8-16-12(2,3)9-11/h11,14H,4-9H2,1-3H3
• InChIKey: QECNYUPEJKKJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164244028
• PubChem CID: 3820108

CALCULATED PROPERTIES

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5547449
• LogD (pH = 7.4): -0.5547407
• Log P: -0.55474067
• Molar Refractivity: 62.9495 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds