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

• ChemBase ID: 119048
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: C1(OCCC(C(=O)CCCCC)C1)(C)C
• Canonical SMILES: CCCCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C13H24O2/c1-4-5-6-7-12(14)11-8-9-15-13(2,3)10-11/h11H,4-10H2,1-3H3
• InChIKey: DNIDXSUSAYZZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107269
• PubChem CID: 3115858

CALCULATED PROPERTIES

• Acid pKa: 18.435354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2586792
• LogD (pH = 7.4): 3.2586792
• Log P: 3.2586792
• Molar Refractivity: 62.4324 cm^3
• Polarizability: 24.708204 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds