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

• ChemBase ID: 119099
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1(OCCC(C(=O)CCC)C1)(C)C
• Canonical SMILES: CCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C11H20O2/c1-4-5-10(12)9-6-7-13-11(2,3)8-9/h9H,4-8H2,1-3H3
• InChIKey: LIZFMFUFFJOVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88795-86-2
• MDL Number: MFCD00461575
• PubChem SID: 162107307
• PubChem CID: 566602

CALCULATED PROPERTIES

• Acid pKa: 18.43863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.369542
• LogD (pH = 7.4): 2.369542
• Log P: 2.369542
• Molar Refractivity: 53.2304 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true