About (2-oxo-2-prop-2-ynylperoxyethyl) acetate
(2-oxo-2-prop-2-ynylperoxyethyl) acetate (PubChem CID 88551020) has the molecular formula C7H8O5
and a molecular weight of 172.14 g/mol. Its IUPAC name is (2-oxo-2-prop-2-ynylperoxyethyl) acetate.
Molecular Properties
| Compound Name | (2-oxo-2-prop-2-ynylperoxyethyl) acetate |
|---|
| PubChem CID | 88551020 |
|---|
| Molecular Formula | C7H8O5 |
|---|
| Molecular Weight | 172.14 g/mol |
|---|
| Exact Mass | 172.04 |
|---|
| IUPAC Name | (2-oxo-2-prop-2-ynylperoxyethyl) acetate |
|---|
| SMILES | C#CCOOC(=O)COC(C)=O |
|---|
| InChI | InChI=1S/C7H8O5/c1-3-4-11-12-7(9)5-10-6(2)8/h1H,4-5H2,2H3 |
|---|
| InChIKey | NGYHVFOQQUIZEN-UHFFFAOYSA-N |
|---|
| XLogP | -0.34 |
|---|
| TPSA | 61.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 12 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 172.14 |
| LogP ≤ 5 | -0.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (2-oxo-2-prop-2-ynylperoxyethyl) acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2-oxo-2-prop-2-ynylperoxyethyl) acetate?
The IUPAC name of (2-oxo-2-prop-2-ynylperoxyethyl) acetate (CID 88551020) is (2-oxo-2-prop-2-ynylperoxyethyl) acetate.
What is the SMILES notation for (2-oxo-2-prop-2-ynylperoxyethyl) acetate?
The canonical SMILES for (2-oxo-2-prop-2-ynylperoxyethyl) acetate is C#CCOOC(=O)COC(C)=O.
What is the InChIKey of (2-oxo-2-prop-2-ynylperoxyethyl) acetate?
The InChIKey is NGYHVFOQQUIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-3-4-11-12-7(9)5-10-6(2)8/h1H,4-5H2,2H3.
What are the key properties of (2-oxo-2-prop-2-ynylperoxyethyl) acetate?
(2-oxo-2-prop-2-ynylperoxyethyl) acetate has a molecular weight of 172.14 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-prop-2-ynylperoxyethyl) acetate is sourced from PubChem (CID 88551020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).