About 2-hydroperoxyethanol
2-hydroperoxyethanol (PubChem CID 14819036) has the molecular formula C2H6O3
and a molecular weight of 78.07 g/mol. Its IUPAC name is 2-hydroperoxyethanol.
Molecular Properties
| Compound Name | 2-hydroperoxyethanol |
|---|
| PubChem CID | 14819036 |
|---|
| Molecular Formula | C2H6O3 |
|---|
| Molecular Weight | 78.07 g/mol |
|---|
| Exact Mass | 78.03 |
|---|
| IUPAC Name | 2-hydroperoxyethanol |
|---|
| SMILES | OCCOO |
|---|
| InChI | InChI=1S/C2H6O3/c3-1-2-5-4/h3-4H,1-2H2 |
|---|
| InChIKey | FKPAKAOEHCFKLE-UHFFFAOYSA-N |
|---|
| XLogP | -0.53 |
|---|
| TPSA | 49.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 5 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 78.07 |
| LogP ≤ 5 | -0.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 2-hydroperoxyethanol?
The IUPAC name of 2-hydroperoxyethanol (CID 14819036) is 2-hydroperoxyethanol.
What is the SMILES notation for 2-hydroperoxyethanol?
The canonical SMILES for 2-hydroperoxyethanol is OCCOO.
What is the InChIKey of 2-hydroperoxyethanol?
The InChIKey is FKPAKAOEHCFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3/c3-1-2-5-4/h3-4H,1-2H2.
What are the key properties of 2-hydroperoxyethanol?
2-hydroperoxyethanol has a molecular weight of 78.07 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxyethanol is sourced from PubChem (CID 14819036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).