About methanetricarbaldehyde
methanetricarbaldehyde (PubChem CID 551778) has the molecular formula C4H4O3
and a molecular weight of 100.07 g/mol. Its IUPAC name is methanetricarbaldehyde.
Molecular Properties
| Compound Name | methanetricarbaldehyde |
|---|
| PubChem CID | 551778 |
|---|
| Molecular Formula | C4H4O3 |
|---|
| Molecular Weight | 100.07 g/mol |
|---|
| Exact Mass | 100.02 |
|---|
| IUPAC Name | methanetricarbaldehyde |
|---|
| SMILES | O=CC(C=O)C=O |
|---|
| InChI | InChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-4H |
|---|
| InChIKey | WRWNFZAKUHZONV-UHFFFAOYSA-N |
|---|
| XLogP | -0.80 |
|---|
| TPSA | 51.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.07 |
| LogP ≤ 5 | -0.80 |
| 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'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of methanetricarbaldehyde?
The IUPAC name of methanetricarbaldehyde (CID 551778) is methanetricarbaldehyde.
What is the SMILES notation for methanetricarbaldehyde?
The canonical SMILES for methanetricarbaldehyde is O=CC(C=O)C=O.
What is the InChIKey of methanetricarbaldehyde?
The InChIKey is WRWNFZAKUHZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3/c5-1-4(2-6)3-7/h1-4H.
What are the key properties of methanetricarbaldehyde?
methanetricarbaldehyde has a molecular weight of 100.07 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanetricarbaldehyde is sourced from PubChem (CID 551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).