diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate

C12H16O6 — CID 25242141

IUPACdiethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(=O)C=C1C
InChIInChI=1S/C12H16O6/c1-4-16-10(14)12(11(15)17-5-2)7-18-9(13)6-8(12)3/h6H,4-5,7H2,1-3H3
InChIKeyQJCMNTSOEXQWRA-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

About diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate

diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate (PubChem CID 25242141) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate
PubChem CID25242141
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(=O)C=C1C
InChIInChI=1S/C12H16O6/c1-4-16-10(14)12(11(15)17-5-2)7-18-9(13)6-8(12)3/h6H,4-5,7H2,1-3H3
InChIKeyQJCMNTSOEXQWRA-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate (CID 25242141) is diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COC(=O)C=C1C.
What is the InChIKey of diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate?
The InChIKey is QJCMNTSOEXQWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-16-10(14)12(11(15)17-5-2)7-18-9(13)6-8(12)3/h6H,4-5,7H2,1-3H3.
What are the key properties of diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate?
diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate is sourced from PubChem (CID 25242141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).