2,2-dimethyloxane-4-carbonyl chloride

• ChemBase ID: 119882
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: C(=O)(C1CC(OCC1)(C)C)Cl
• Canonical SMILES: ClC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C8H13ClO2/c1-8(2)5-6(7(9)10)3-4-11-8/h6H,3-5H2,1-2H3
• InChIKey: AIBRRUGEJKTNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxane-4-carbonyl chloride
• IUPAC Traditional name: 2,2-dimethyloxane-4-carbonyl chloride
• Synonyms: 2,2-dimethyltetrahydro-2H-pyran-4-carbonyl chloride

Database IDs

• PubChem SID: 162108146
• PubChem CID: 12296413

CALCULATED PROPERTIES

• Acid pKa: 18.110554
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4281415
• LogD (pH = 7.4): 1.4281415
• Log P: 1.4281415
• Molar Refractivity: 44.3099 cm^3
• Polarizability: 17.408161 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true