ethyl 5-oxo-2H-furan-4-carboxylate

C7H8O4 — CID 11355611

IUPACethyl 5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=CCOC1=O
InChIInChI=1S/C7H8O4/c1-2-10-6(8)5-3-4-11-7(5)9/h3H,2,4H2,1H3
InChIKeyDLDXSIBUAIQDSG-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds2

About ethyl 5-oxo-2H-furan-4-carboxylate

ethyl 5-oxo-2H-furan-4-carboxylate (PubChem CID 11355611) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2H-furan-4-carboxylate
PubChem CID11355611
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Nameethyl 5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=CCOC1=O
InChIInChI=1S/C7H8O4/c1-2-10-6(8)5-3-4-11-7(5)9/h3H,2,4H2,1H3
InChIKeyDLDXSIBUAIQDSG-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2H-furan-4-carboxylate?
The IUPAC name of ethyl 5-oxo-2H-furan-4-carboxylate (CID 11355611) is ethyl 5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-2H-furan-4-carboxylate is CCOC(=O)C1=CCOC1=O.
What is the InChIKey of ethyl 5-oxo-2H-furan-4-carboxylate?
The InChIKey is DLDXSIBUAIQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-10-6(8)5-3-4-11-7(5)9/h3H,2,4H2,1H3.
What are the key properties of ethyl 5-oxo-2H-furan-4-carboxylate?
ethyl 5-oxo-2H-furan-4-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 11355611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).