About (2-methoxyacetyl) prop-2-ynoate
(2-methoxyacetyl) prop-2-ynoate (PubChem CID 91463747) has the molecular formula C6H6O4
and a molecular weight of 142.11 g/mol. Its IUPAC name is (2-methoxyacetyl) prop-2-ynoate.
Molecular Properties
| Compound Name | (2-methoxyacetyl) prop-2-ynoate |
|---|
| PubChem CID | 91463747 |
|---|
| Molecular Formula | C6H6O4 |
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| Molecular Weight | 142.11 g/mol |
|---|
| Exact Mass | 142.03 |
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| IUPAC Name | (2-methoxyacetyl) prop-2-ynoate |
|---|
| SMILES | C#CC(=O)OC(=O)COC |
|---|
| InChI | InChI=1S/C6H6O4/c1-3-5(7)10-6(8)4-9-2/h1H,4H2,2H3 |
|---|
| InChIKey | RNJAUEQAHFKQLV-UHFFFAOYSA-N |
|---|
| XLogP | -0.66 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 142.11 |
| LogP ≤ 5 | -0.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of (2-methoxyacetyl) prop-2-ynoate?
The IUPAC name of (2-methoxyacetyl) prop-2-ynoate (CID 91463747) is (2-methoxyacetyl) prop-2-ynoate.
What is the SMILES notation for (2-methoxyacetyl) prop-2-ynoate?
The canonical SMILES for (2-methoxyacetyl) prop-2-ynoate is C#CC(=O)OC(=O)COC.
What is the InChIKey of (2-methoxyacetyl) prop-2-ynoate?
The InChIKey is RNJAUEQAHFKQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-3-5(7)10-6(8)4-9-2/h1H,4H2,2H3.
What are the key properties of (2-methoxyacetyl) prop-2-ynoate?
(2-methoxyacetyl) prop-2-ynoate has a molecular weight of 142.11 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyacetyl) prop-2-ynoate is sourced from PubChem (CID 91463747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).