About 5-aminohex-3-en-2-one
5-aminohex-3-en-2-one (PubChem CID 123566124) has the molecular formula C6H11NO
and a molecular weight of 113.16 g/mol. Its IUPAC name is 5-aminohex-3-en-2-one.
Molecular Properties
| Compound Name | 5-aminohex-3-en-2-one |
|---|
| PubChem CID | 123566124 |
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| Molecular Formula | C6H11NO |
|---|
| Molecular Weight | 113.16 g/mol |
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| Exact Mass | 113.08 |
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| IUPAC Name | 5-aminohex-3-en-2-one |
|---|
| SMILES | CC(=O)C=CC(C)N |
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| InChI | InChI=1S/C6H11NO/c1-5(7)3-4-6(2)8/h3-5H,7H2,1-2H3 |
|---|
| InChIKey | YWVJGSPXATUMSY-UHFFFAOYSA-N |
|---|
| XLogP | 0.48 |
|---|
| TPSA | 43.09 Ų |
|---|
| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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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 |
|---|
| MW ≤ 500 | 113.16 |
| LogP ≤ 5 | 0.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-aminohex-3-en-2-one?
The IUPAC name of 5-aminohex-3-en-2-one (CID 123566124) is 5-aminohex-3-en-2-one.
What is the SMILES notation for 5-aminohex-3-en-2-one?
The canonical SMILES for 5-aminohex-3-en-2-one is CC(=O)C=CC(C)N.
What is the InChIKey of 5-aminohex-3-en-2-one?
The InChIKey is YWVJGSPXATUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(7)3-4-6(2)8/h3-5H,7H2,1-2H3.
What are the key properties of 5-aminohex-3-en-2-one?
5-aminohex-3-en-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminohex-3-en-2-one is sourced from PubChem (CID 123566124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).