1-(2,2-dimethyloxan-4-yl)octan-1-one

• ChemBase ID: 119018
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: C1(OCCC(C(=O)CCCCCCC)C1)(C)C
• Canonical SMILES: CCCCCCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H28O2/c1-4-5-6-7-8-9-14(16)13-10-11-17-15(2,3)12-13/h13H,4-12H2,1-3H3
• InChIKey: MGFXQQFJSMMZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)octan-1-one
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)octan-1-one
• Synonyms: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)octan-1-one

Database IDs

• PubChem SID: 162107256
• PubChem CID: 3115862

CALCULATED PROPERTIES

• Acid pKa: 18.435352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1478167
• LogD (pH = 7.4): 4.1478167
• Log P: 4.1478167
• Molar Refractivity: 71.6344 cm^3
• Polarizability: 28.394894 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds