diethyl 4-oxooxane-2,2-dicarboxylate

C11H16O6 — CID 12809666

IUPACdiethyl 4-oxooxane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)CCO1
InChIInChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)7-8(12)5-6-17-11/h3-7H2,1-2H3
InChIKeyAKHWUQNUDFNBJW-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.23
Rot. Bonds4

About diethyl 4-oxooxane-2,2-dicarboxylate

diethyl 4-oxooxane-2,2-dicarboxylate (PubChem CID 12809666) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl 4-oxooxane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxooxane-2,2-dicarboxylate
PubChem CID12809666
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl 4-oxooxane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)CCO1
InChIInChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)7-8(12)5-6-17-11/h3-7H2,1-2H3
InChIKeyAKHWUQNUDFNBJW-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-Diethyl oxane-2,2-dicarboxylate
CID 12524342
Ethyl 2-methyl-4-oxooxane-2-carboxylate
CID 85638718
Ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate
CID 102567624
2-(Ethoxycarbonyl)oxane-2-carboxylic acid
CID 146049463
Ethylethyl-2-acetoxy-2-methylacetoacetate
CID 129847142
Diethyl 4-methyloxane-2,2-dicarboxylate
CID 20276846
6-Dicarboxy-4-pyrone
CID 129711482
2-Ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
CID 134868896
Diethyl 2-(3,3-dimethyl-2-oxobutyl)-2-hydroxypropanedioate
CID 134868897
diethyl (4S,5S)-4,5-dimethyloxane-2,2-dicarboxylate
CID 21679889
(s)-Butyl 6,6-dimethyl-4-oxotetrahydro-2h-pyran-2-carboxylate
CID 1738176
Butyl 6,6-dimethyl-4-oxooxane-2-carboxylate
CID 3826561

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxooxane-2,2-dicarboxylate?
The IUPAC name of diethyl 4-oxooxane-2,2-dicarboxylate (CID 12809666) is diethyl 4-oxooxane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-oxooxane-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-oxooxane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)CCO1.
What is the InChIKey of diethyl 4-oxooxane-2,2-dicarboxylate?
The InChIKey is AKHWUQNUDFNBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-15-9(13)11(10(14)16-4-2)7-8(12)5-6-17-11/h3-7H2,1-2H3.
What are the key properties of diethyl 4-oxooxane-2,2-dicarboxylate?
diethyl 4-oxooxane-2,2-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxooxane-2,2-dicarboxylate is sourced from PubChem (CID 12809666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).