5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid

C13H16O5 — CID 90832706

IUPAC5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid
SMILESCC=C(C=C1C(=O)C=C(C(=O)O)OC1C)OCC
InChIInChI=1S/C13H16O5/c1-4-9(17-5-2)6-10-8(3)18-12(13(15)16)7-11(10)14/h4,6-8H,5H2,1-3H3,(H,15,16)
InChIKeyIFVDXKSJYMYZLX-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.81
Rot. Bonds4

About 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid

5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid (PubChem CID 90832706) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid
PubChem CID90832706
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid
SMILESCC=C(C=C1C(=O)C=C(C(=O)O)OC1C)OCC
InChIInChI=1S/C13H16O5/c1-4-9(17-5-2)6-10-8(3)18-12(13(15)16)7-11(10)14/h4,6-8H,5H2,1-3H3,(H,15,16)
InChIKeyIFVDXKSJYMYZLX-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid 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 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid (CID 90832706) is 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid is CC=C(C=C1C(=O)C=C(C(=O)O)OC1C)OCC.
What is the InChIKey of 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid?
The InChIKey is IFVDXKSJYMYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-9(17-5-2)6-10-8(3)18-12(13(15)16)7-11(10)14/h4,6-8H,5H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid?
5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxybut-2-enylidene)-6-methyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 90832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).