About propanal
propanal (PubChem CID 18974562) has the molecular formula C6H12O2
and a molecular weight of 116.16 g/mol. Its IUPAC name is propanal.
Molecular Properties
| Compound Name | propanal |
|---|
| PubChem CID | 18974562 |
|---|
| Molecular Formula | C6H12O2 |
|---|
| Molecular Weight | 116.16 g/mol |
|---|
| Exact Mass | 116.08 |
|---|
| IUPAC Name | propanal |
|---|
| SMILES | CCC=O.CCC=O |
|---|
| InChI | InChI=1S/2C3H6O/c2*1-2-3-4/h2*3H,2H2,1H3 |
|---|
| InChIKey | PXXVOLRLZXINTK-UHFFFAOYSA-N |
|---|
| XLogP | 1.19 |
|---|
| TPSA | 34.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 116.16 |
| LogP ≤ 5 | 1.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of propanal?
The IUPAC name of propanal (CID 18974562) is propanal.
What is the SMILES notation for propanal?
The canonical SMILES for propanal is CCC=O.CCC=O.
What is the InChIKey of propanal?
The InChIKey is PXXVOLRLZXINTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O/c2*1-2-3-4/h2*3H,2H2,1H3.
What are the key properties of propanal?
propanal has a molecular weight of 116.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanal is sourced from PubChem (CID 18974562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).