About acetaldehyde
acetaldehyde (PubChem CID 10942333) has the molecular formula C2H4O
and a molecular weight of 46.04 g/mol. Its IUPAC name is acetaldehyde.
Molecular Properties
| Compound Name | acetaldehyde |
|---|
| PubChem CID | 10942333 |
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| Molecular Formula | C2H4O |
|---|
| Molecular Weight | 46.04 g/mol |
|---|
| Exact Mass | 46.03 |
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| IUPAC Name | acetaldehyde |
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| SMILES | [13CH3][13CH]=O |
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| InChI | InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1+1,2+1 |
|---|
| InChIKey | IKHGUXGNUITLKF-ZDOIIHCHSA-N |
|---|
| XLogP | 0.21 |
|---|
| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 3 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 46.04 |
| LogP ≤ 5 | 0.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of acetaldehyde?
The IUPAC name of acetaldehyde (CID 10942333) is acetaldehyde.
What is the SMILES notation for acetaldehyde?
The canonical SMILES for acetaldehyde is [13CH3][13CH]=O.
What is the InChIKey of acetaldehyde?
The InChIKey is IKHGUXGNUITLKF-ZDOIIHCHSA-N. The full InChI is InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1+1,2+1.
What are the key properties of acetaldehyde?
acetaldehyde has a molecular weight of 46.04 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde is sourced from PubChem (CID 10942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).