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

C13H16O6 — CID 174882451

IUPACpropyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
SMILESCCCOC(=O)C1=C(C)OC(=O)C(=C=O)C1OCC
InChIInChI=1S/C13H16O6/c1-4-6-18-13(16)10-8(3)19-12(15)9(7-14)11(10)17-5-2/h11H,4-6H2,1-3H3
InChIKeyFCZJOAOXDOQJSX-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.93
Rot. Bonds5

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

propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate (PubChem CID 174882451) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
PubChem CID174882451
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namepropyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
SMILESCCCOC(=O)C1=C(C)OC(=O)C(=C=O)C1OCC
InChIInChI=1S/C13H16O6/c1-4-6-18-13(16)10-8(3)19-12(15)9(7-14)11(10)17-5-2/h11H,4-6H2,1-3H3
InChIKeyFCZJOAOXDOQJSX-UHFFFAOYSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.93
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'}

Analyze propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The IUPAC name of propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate (CID 174882451) is propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate.
What is the SMILES notation for propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The canonical SMILES for propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate is CCCOC(=O)C1=C(C)OC(=O)C(=C=O)C1OCC.
What is the InChIKey of propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
The InChIKey is FCZJOAOXDOQJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-6-18-13(16)10-8(3)19-12(15)9(7-14)11(10)17-5-2/h11H,4-6H2,1-3H3.
What are the key properties of propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate?
propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate is sourced from PubChem (CID 174882451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).