About 2-oxobutanedial
2-oxobutanedial (PubChem CID 19784777) has the molecular formula C4H4O3
and a molecular weight of 100.07 g/mol. Its IUPAC name is 2-oxobutanedial.
Molecular Properties
| Compound Name | 2-oxobutanedial |
|---|
| PubChem CID | 19784777 |
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| Molecular Formula | C4H4O3 |
|---|
| Molecular Weight | 100.07 g/mol |
|---|
| Exact Mass | 100.02 |
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| IUPAC Name | 2-oxobutanedial |
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| SMILES | O=CCC(=O)C=O |
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| InChI | InChI=1S/C4H4O3/c5-2-1-4(7)3-6/h2-3H,1H2 |
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| InChIKey | OWIMZZMOFXSCLT-UHFFFAOYSA-N |
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| XLogP | -0.66 |
|---|
| TPSA | 51.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.07 |
| LogP ≤ 5 | -0.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-oxobutanedial?
The IUPAC name of 2-oxobutanedial (CID 19784777) is 2-oxobutanedial.
What is the SMILES notation for 2-oxobutanedial?
The canonical SMILES for 2-oxobutanedial is O=CCC(=O)C=O.
What is the InChIKey of 2-oxobutanedial?
The InChIKey is OWIMZZMOFXSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3/c5-2-1-4(7)3-6/h2-3H,1H2.
What are the key properties of 2-oxobutanedial?
2-oxobutanedial has a molecular weight of 100.07 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutanedial is sourced from PubChem (CID 19784777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).