ethyl 2,2-dimethyloxane-4-carboxylate

• ChemBase ID: 119171
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(C1CC(OCC1)(C)C)OCC
• Canonical SMILES: CCOC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C10H18O3/c1-4-12-9(11)8-5-6-13-10(2,3)7-8/h8H,4-7H2,1-3H3
• InChIKey: NDUWBCWTOZJADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethyloxane-4-carboxylate
• IUPAC Traditional name: ethyl 2,2-dimethyloxane-4-carboxylate
• Synonyms: ethyl 2,2-dimethyltetrahydro-2H-pyran-4-carboxylate

Database IDs

• PubChem SID: 162107445
• PubChem CID: 3758901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3975137
• LogD (pH = 7.4): 1.3975137
• Log P: 1.3975137
• Molar Refractivity: 49.9691 cm^3
• Polarizability: 19.891783 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true