ethyl 2-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]acetate

• ChemBase ID: 136360
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: CCOC(=O)CC1(COC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(COC1)CC(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-3-15-9(12)5-11(7-14-8-11)6-10(13)16-4-2/h3-8H2,1-2H3
• InChIKey: NTDTTXWHMNHYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]acetate
• Synonyms: Diethyl 2,2′-(oxetane-3,3-diyl)diacetate

Database IDs

• MDL Number: MFCD14586497
• PubChem SID: 162230630
• PubChem CID: 67469031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2387172
• LogD (pH = 7.4): 0.2387172
• Log P: 0.2387172
• Molar Refractivity: 56.2364 cm^3
• Polarizability: 22.578062 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H18O5

DETAILS

Sigma Aldrich - L500038

Other Notes
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