About (E)-5-(dimethylamino)pent-3-en-2-one
(E)-5-(dimethylamino)pent-3-en-2-one (PubChem CID 14765494) has the molecular formula C7H13NO
and a molecular weight of 127.19 g/mol. Its IUPAC name is (E)-5-(dimethylamino)pent-3-en-2-one.
Molecular Properties
| Compound Name | (E)-5-(dimethylamino)pent-3-en-2-one |
|---|
| PubChem CID | 14765494 |
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| Molecular Formula | C7H13NO |
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| Molecular Weight | 127.19 g/mol |
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| Exact Mass | 127.10 |
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| IUPAC Name | (E)-5-(dimethylamino)pent-3-en-2-one |
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| SMILES | CC(=O)/C=C/CN(C)C |
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| InChI | InChI=1S/C7H13NO/c1-7(9)5-4-6-8(2)3/h4-5H,6H2,1-3H3/b5-4+ |
|---|
| InChIKey | ZWRJENLSGKLJMK-SNAWJCMRSA-N |
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| XLogP | 0.69 |
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| TPSA | 20.31 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 | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 127.19 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 0 |
| 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 (E)-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)pent-3-en-2-one (CID 14765494) is (E)-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)pent-3-en-2-one is CC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is ZWRJENLSGKLJMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(9)5-4-6-8(2)3/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-5-(dimethylamino)pent-3-en-2-one?
(E)-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 14765494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).