About N-[(1Z)-buta-1,3-dienyl]acetamide
N-[(1Z)-buta-1,3-dienyl]acetamide (PubChem CID 15836324) has the molecular formula C6H9NO
and a molecular weight of 111.14 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]acetamide.
Molecular Properties
| Compound Name | N-[(1Z)-buta-1,3-dienyl]acetamide |
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| PubChem CID | 15836324 |
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| Molecular Formula | C6H9NO |
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| Molecular Weight | 111.14 g/mol |
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| Exact Mass | 111.07 |
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| IUPAC Name | N-[(1Z)-buta-1,3-dienyl]acetamide |
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| SMILES | C=C/C=C\NC(C)=O |
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| InChI | InChI=1S/C6H9NO/c1-3-4-5-7-6(2)8/h3-5H,1H2,2H3,(H,7,8)/b5-4- |
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| InChIKey | KMLONCKJQMYVCO-PLNGDYQASA-N |
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| XLogP | 0.82 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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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 |
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| MW ≤ 500 | 111.14 |
| LogP ≤ 5 | 0.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]acetamide?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]acetamide (CID 15836324) is N-[(1Z)-buta-1,3-dienyl]acetamide.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]acetamide?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]acetamide is C=C/C=C\NC(C)=O.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]acetamide?
The InChIKey is KMLONCKJQMYVCO-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-5-7-6(2)8/h3-5H,1H2,2H3,(H,7,8)/b5-4-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]acetamide?
N-[(1Z)-buta-1,3-dienyl]acetamide has a molecular weight of 111.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]acetamide is sourced from PubChem (CID 15836324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).