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

• ChemBase ID: 119061
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C1(OCCC(C(=O)CCCC)C1)(C)C
• Canonical SMILES: CCCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C12H22O2/c1-4-5-6-11(13)10-7-8-14-12(2,3)9-10/h10H,4-9H2,1-3H3
• InChIKey: QOVLSWDUISPJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88795-87-3
• MDL Number: MFCD00461576
• PubChem SID: 162107276
• PubChem CID: 2836706

CALCULATED PROPERTIES

• Acid pKa: 18.435474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8141105
• LogD (pH = 7.4): 2.8141105
• Log P: 2.8141105
• Molar Refractivity: 57.8314 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true