methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate

C11H12O6 — CID 175314867

IUPACmethyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
SMILESCCOC1C(=C=O)C(=O)OC(C)=C1C(=O)OC
InChIInChI=1S/C11H12O6/c1-4-16-9-7(5-12)10(13)17-6(2)8(9)11(14)15-3/h9H,4H2,1-3H3
InChIKeyDIJNRMRVJLUWKS-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.15
Rot. Bonds3

About methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate

methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate (PubChem CID 175314867) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
PubChem CID175314867
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
SMILESCCOC1C(=C=O)C(=O)OC(C)=C1C(=O)OC
InChIInChI=1S/C11H12O6/c1-4-16-9-7(5-12)10(13)17-6(2)8(9)11(14)15-3/h9H,4H2,1-3H3
InChIKeyDIJNRMRVJLUWKS-UHFFFAOYSA-N
XLogP0.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate (CID 175314867) is methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate is CCOC1C(=C=O)C(=O)OC(C)=C1C(=O)OC.
What is the InChIKey of methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The InChIKey is DIJNRMRVJLUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-4-16-9-7(5-12)10(13)17-6(2)8(9)11(14)15-3/h9H,4H2,1-3H3.
What are the key properties of methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate has a molecular weight of 240.21 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate is sourced from PubChem (CID 175314867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).