6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate

C9H5O5- — CID 102515159

IUPAC6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate
SMILESO=C/C=C/c1cc(C(=O)[O-])oc(=O)c1
InChIInChI=1S/C9H6O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5H,(H,12,13)/p-1/b2-1+
InChIKeyIQBFGXJTTIFUFR-OWOJBTEDSA-M
MW193.13 g/mol
LogP-0.78
Rot. Bonds3

About 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate

6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate (PubChem CID 102515159) has the molecular formula C9H5O5- and a molecular weight of 193.13 g/mol. Its IUPAC name is 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate.

Molecular Properties

Compound Name6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate
PubChem CID102515159
Molecular FormulaC9H5O5-
Molecular Weight193.13 g/mol
Exact Mass193.01
IUPAC Name6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate
SMILESO=C/C=C/c1cc(C(=O)[O-])oc(=O)c1
InChIInChI=1S/C9H6O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5H,(H,12,13)/p-1/b2-1+
InChIKeyIQBFGXJTTIFUFR-OWOJBTEDSA-M
XLogP-0.78
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate?
The IUPAC name of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate (CID 102515159) is 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate.
What is the SMILES notation for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate?
The canonical SMILES for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate is O=C/C=C/c1cc(C(=O)[O-])oc(=O)c1.
What is the InChIKey of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate?
The InChIKey is IQBFGXJTTIFUFR-OWOJBTEDSA-M. The full InChI is InChI=1S/C9H6O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5H,(H,12,13)/p-1/b2-1+.
What are the key properties of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate?
6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate has a molecular weight of 193.13 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate is sourced from PubChem (CID 102515159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).