About 4-methoxy-2-methylbut-1-en-1-one
4-methoxy-2-methylbut-1-en-1-one (PubChem CID 57068844) has the molecular formula C6H10O2
and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-methoxy-2-methylbut-1-en-1-one.
Molecular Properties
| Compound Name | 4-methoxy-2-methylbut-1-en-1-one |
|---|
| PubChem CID | 57068844 |
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| Molecular Formula | C6H10O2 |
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| Molecular Weight | 114.14 g/mol |
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| Exact Mass | 114.07 |
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| IUPAC Name | 4-methoxy-2-methylbut-1-en-1-one |
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| SMILES | COCCC(C)=C=O |
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| InChI | InChI=1S/C6H10O2/c1-6(5-7)3-4-8-2/h3-4H2,1-2H3 |
|---|
| InChIKey | UFDHWRQLGGNPTC-UHFFFAOYSA-N |
|---|
| XLogP | 0.80 |
|---|
| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 114.14 |
| LogP ≤ 5 | 0.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ketene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methoxy-2-methylbut-1-en-1-one?
The IUPAC name of 4-methoxy-2-methylbut-1-en-1-one (CID 57068844) is 4-methoxy-2-methylbut-1-en-1-one.
What is the SMILES notation for 4-methoxy-2-methylbut-1-en-1-one?
The canonical SMILES for 4-methoxy-2-methylbut-1-en-1-one is COCCC(C)=C=O.
What is the InChIKey of 4-methoxy-2-methylbut-1-en-1-one?
The InChIKey is UFDHWRQLGGNPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-6(5-7)3-4-8-2/h3-4H2,1-2H3.
What are the key properties of 4-methoxy-2-methylbut-1-en-1-one?
4-methoxy-2-methylbut-1-en-1-one has a molecular weight of 114.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylbut-1-en-1-one is sourced from PubChem (CID 57068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).