4,4-diethyl oxane-4,4-dicarboxylate

• ChemBase ID: 119169
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: C1(C(=O)OCC)(C(=O)OCC)CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCOCC1)C(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-3-15-9(12)11(10(13)16-4-2)5-7-14-8-6-11/h3-8H2,1-2H3
• InChIKey: ILUMJWCFQOFDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethyl oxane-4,4-dicarboxylate
• IUPAC Traditional name: 4,4-diethyl oxane-4,4-dicarboxylate
• Synonyms: diethyl dihydro-2H-pyran-4,4(3H)-dicarboxylate; 4H-Pyran-4,4-dicarboxylic acid, tetrahydro-, 4,4-diethyl ester

Database IDs

• CAS Number: 5382-77-4
• PubChem SID: 162107854
• PubChem CID: 239606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.950771
• LogD (pH = 7.4): 0.950771
• Log P: 0.950771
• Molar Refractivity: 56.648 cm^3
• Polarizability: 22.578062 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%