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

C9H6O5 — CID 102515160

IUPAC6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
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)/b2-1+
InChIKeyIQBFGXJTTIFUFR-OWOJBTEDSA-N
MW194.14 g/mol
LogP0.55
Rot. Bonds3

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

6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid (PubChem CID 102515160) has the molecular formula C9H6O5 and a molecular weight of 194.14 g/mol. Its IUPAC name is 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
PubChem CID102515160
Molecular FormulaC9H6O5
Molecular Weight194.14 g/mol
Exact Mass194.02
IUPAC Name6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
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)/b2-1+
InChIKeyIQBFGXJTTIFUFR-OWOJBTEDSA-N
XLogP0.55
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha-Pyrone-4,6-dicarboxylic acid
CID 372
4-methyl-2-oxo-2H-pyran-6-carboxylic acid
CID 2739563
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102514948
Iso-arabidopaldehyde
CID 102515091
Iso-arabidopyl alcohol
CID 102515144
Arabidopaldehyde
CID 102515159
Arabidopate
CID 102515343
2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102515433
4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate
CID 102515512
Ethyl 3-methyl-6-oxopyran-2-carboxylate
CID 164685513
2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
CID 102514949

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
The IUPAC name of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid (CID 102515160) is 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid.
What is the SMILES notation for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
The canonical SMILES for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid 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-carboxylic acid?
The InChIKey is IQBFGXJTTIFUFR-OWOJBTEDSA-N. 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)/b2-1+.
What are the key properties of 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid has a molecular weight of 194.14 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid is sourced from PubChem (CID 102515160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).