4-ethyl 4-methyl oxane-4,4-dicarboxylate

• ChemBase ID: 121813
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C1(C(=O)OC)(C(=O)OCC)CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCOCC1)C(=O)OC
• InChI: InChI=1S/C10H16O5/c1-3-15-9(12)10(8(11)13-2)4-6-14-7-5-10/h3-7H2,1-2H3
• InChIKey: LYPPWDCYVXXXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 4-methyl oxane-4,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 4-methyl oxane-4,4-dicarboxylate
• Synonyms: 4-ethyl 4-methyl dihydro-2H-pyran-4,4(3H)-dicarboxylate

Database IDs

• PubChem SID: 162216166
• PubChem CID: 4914690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.593963
• LogD (pH = 7.4): 0.593963
• Log P: 0.593963
• Molar Refractivity: 51.8994 cm^3
• Polarizability: 20.755764 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true