6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid

C9H6O5 — CID 102515092

IUPAC6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
SMILESO=C/C=C/c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C9H6O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5H,(H,11,12)/b2-1+
InChIKeyDHHVHVIUTWJSFR-OWOJBTEDSA-N
MW194.14 g/mol
LogP0.55
Rot. Bonds3

About 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid

6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid (PubChem CID 102515092) has the molecular formula C9H6O5 and a molecular weight of 194.14 g/mol. Its IUPAC name is 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
PubChem CID102515092
Molecular FormulaC9H6O5
Molecular Weight194.14 g/mol
Exact Mass194.02
IUPAC Name6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
SMILESO=C/C=C/c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C9H6O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5H,(H,11,12)/b2-1+
InChIKeyDHHVHVIUTWJSFR-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

Chorismic Acid
CID 12039
alpha-Pyrone-4,6-dicarboxylic acid
CID 372
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
4-methyl-2-oxo-2H-pyran-6-carboxylic acid
CID 2739563
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
4-Carboxy-2-hydroxymuconate semialdehyde hemiacetal
CID 440647
(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
CID 154496778
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
2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102515433

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
The IUPAC name of 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid (CID 102515092) is 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid.
What is the SMILES notation for 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
The canonical SMILES for 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid is O=C/C=C/c1ccc(C(=O)O)oc1=O.
What is the InChIKey of 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
The InChIKey is DHHVHVIUTWJSFR-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5H,(H,11,12)/b2-1+.
What are the key properties of 6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid?
6-oxo-5-[(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-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid is sourced from PubChem (CID 102515092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).