diethyl 6-oxooxane-3,3-dicarboxylate

C11H16O6 — CID 172560862

IUPACdiethyl 6-oxooxane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)OC1
InChIInChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)17-7-11/h3-7H2,1-2H3
InChIKeyXPJNBMNRSGELPF-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.44
Rot. Bonds4

About diethyl 6-oxooxane-3,3-dicarboxylate

diethyl 6-oxooxane-3,3-dicarboxylate (PubChem CID 172560862) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl 6-oxooxane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-oxooxane-3,3-dicarboxylate
PubChem CID172560862
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl 6-oxooxane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)OC1
InChIInChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)17-7-11/h3-7H2,1-2H3
InChIKeyXPJNBMNRSGELPF-UHFFFAOYSA-N
XLogP0.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
1-O'-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl cyclobutane-1,1-dicarboxylate
CID 118183207
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
ethyl 2-ethyl-5-oxopyrrolidine-2-carboxylate
CID 58405373
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
diethyl 5-oxo-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 71603292
diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate
CID 102040384
ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate
CID 15530329
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402

Frequently Asked Questions

What is the IUPAC name of diethyl 6-oxooxane-3,3-dicarboxylate?
The IUPAC name of diethyl 6-oxooxane-3,3-dicarboxylate (CID 172560862) is diethyl 6-oxooxane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 6-oxooxane-3,3-dicarboxylate?
The canonical SMILES for diethyl 6-oxooxane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)OC1.
What is the InChIKey of diethyl 6-oxooxane-3,3-dicarboxylate?
The InChIKey is XPJNBMNRSGELPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)17-7-11/h3-7H2,1-2H3.
What are the key properties of diethyl 6-oxooxane-3,3-dicarboxylate?
diethyl 6-oxooxane-3,3-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-oxooxane-3,3-dicarboxylate is sourced from PubChem (CID 172560862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).