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

• ChemBase ID: 119069
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: C1(OCCC(C(=O)CCCCCC)C1)(C)C
• Canonical SMILES: CCCCCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C14H26O2/c1-4-5-6-7-8-13(15)12-9-10-16-14(2,3)11-12/h12H,4-11H2,1-3H3
• InChIKey: BGBCRXDWXMMWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107384
• PubChem CID: 3115861

CALCULATED PROPERTIES

• Acid pKa: 18.435352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7032478
• LogD (pH = 7.4): 3.7032478
• Log P: 3.7032478
• Molar Refractivity: 67.0334 cm^3
• Polarizability: 26.551313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds