diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate

C13H18O6 — CID 10588092

IUPACdiethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC=C(C)C(=O)C1C
InChIInChI=1S/C13H18O6/c1-5-17-11(15)13(12(16)18-6-2)9(4)10(14)8(3)7-19-13/h7,9H,5-6H2,1-4H3
InChIKeyJMFZGEQTKQNKNP-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds4

About diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate

diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate (PubChem CID 10588092) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate
PubChem CID10588092
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC=C(C)C(=O)C1C
InChIInChI=1S/C13H18O6/c1-5-17-11(15)13(12(16)18-6-2)9(4)10(14)8(3)7-19-13/h7,9H,5-6H2,1-4H3
InChIKeyJMFZGEQTKQNKNP-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate?
The IUPAC name of diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate (CID 10588092) is diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC=C(C)C(=O)C1C.
What is the InChIKey of diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate?
The InChIKey is JMFZGEQTKQNKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-17-11(15)13(12(16)18-6-2)9(4)10(14)8(3)7-19-13/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate?
diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dimethyl-4-oxo-3H-pyran-2,2-dicarboxylate is sourced from PubChem (CID 10588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).