ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate

C11H14O6 — CID 178148650

IUPACethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1OCC(OCC)=CC1=O
InChIInChI=1S/C11H14O6/c1-3-15-7-5-8(12)10(17-6-7)9(13)11(14)16-4-2/h5,10H,3-4,6H2,1-2H3
InChIKeyVJSDPZQJIAZNMY-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.01
Rot. Bonds5

About ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate

ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate (PubChem CID 178148650) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate
PubChem CID178148650
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1OCC(OCC)=CC1=O
InChIInChI=1S/C11H14O6/c1-3-15-7-5-8(12)10(17-6-7)9(13)11(14)16-4-2/h5,10H,3-4,6H2,1-2H3
InChIKeyVJSDPZQJIAZNMY-UHFFFAOYSA-N
XLogP0.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate (CID 178148650) is ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate is CCOC(=O)C(=O)C1OCC(OCC)=CC1=O.
What is the InChIKey of ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate?
The InChIKey is VJSDPZQJIAZNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-15-7-5-8(12)10(17-6-7)9(13)11(14)16-4-2/h5,10H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate?
ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate has a molecular weight of 242.23 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate is sourced from PubChem (CID 178148650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).