About 3-methylpent-1-en-1-one
3-methylpent-1-en-1-one (PubChem CID 12743294) has the molecular formula C6H10O
and a molecular weight of 98.14 g/mol. Its IUPAC name is 3-methylpent-1-en-1-one.
Molecular Properties
| Compound Name | 3-methylpent-1-en-1-one |
|---|
| PubChem CID | 12743294 |
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| Molecular Formula | C6H10O |
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| Molecular Weight | 98.14 g/mol |
|---|
| Exact Mass | 98.07 |
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| IUPAC Name | 3-methylpent-1-en-1-one |
|---|
| SMILES | CCC(C)C=C=O |
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| InChI | InChI=1S/C6H10O/c1-3-6(2)4-5-7/h4,6H,3H2,1-2H3 |
|---|
| InChIKey | FZSVCFBZCLULLO-UHFFFAOYSA-N |
|---|
| XLogP | 1.42 |
|---|
| TPSA | 17.07 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 98.14 |
| LogP ≤ 5 | 1.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ketene', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 3-methylpent-1-en-1-one?
The IUPAC name of 3-methylpent-1-en-1-one (CID 12743294) is 3-methylpent-1-en-1-one.
What is the SMILES notation for 3-methylpent-1-en-1-one?
The canonical SMILES for 3-methylpent-1-en-1-one is CCC(C)C=C=O.
What is the InChIKey of 3-methylpent-1-en-1-one?
The InChIKey is FZSVCFBZCLULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-6(2)4-5-7/h4,6H,3H2,1-2H3.
What are the key properties of 3-methylpent-1-en-1-one?
3-methylpent-1-en-1-one has a molecular weight of 98.14 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-en-1-one is sourced from PubChem (CID 12743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).