About oct-1-ene-1,3-dione
oct-1-ene-1,3-dione (PubChem CID 54136777) has the molecular formula C8H12O2
and a molecular weight of 140.18 g/mol. Its IUPAC name is oct-1-ene-1,3-dione.
Molecular Properties
| Compound Name | oct-1-ene-1,3-dione |
|---|
| PubChem CID | 54136777 |
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| Molecular Formula | C8H12O2 |
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| Molecular Weight | 140.18 g/mol |
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| Exact Mass | 140.08 |
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| IUPAC Name | oct-1-ene-1,3-dione |
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| SMILES | CCCCCC(=O)C=C=O |
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| InChI | InChI=1S/C8H12O2/c1-2-3-4-5-8(10)6-7-9/h6H,2-5H2,1H3 |
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| InChIKey | NYGSPCGCXLLSCZ-UHFFFAOYSA-N |
|---|
| XLogP | 1.52 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 140.18 |
| LogP ≤ 5 | 1.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of oct-1-ene-1,3-dione?
The IUPAC name of oct-1-ene-1,3-dione (CID 54136777) is oct-1-ene-1,3-dione.
What is the SMILES notation for oct-1-ene-1,3-dione?
The canonical SMILES for oct-1-ene-1,3-dione is CCCCCC(=O)C=C=O.
What is the InChIKey of oct-1-ene-1,3-dione?
The InChIKey is NYGSPCGCXLLSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-5-8(10)6-7-9/h6H,2-5H2,1H3.
What are the key properties of oct-1-ene-1,3-dione?
oct-1-ene-1,3-dione has a molecular weight of 140.18 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ene-1,3-dione is sourced from PubChem (CID 54136777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).