About 2,2-dimethyloxane-3,5-dione
2,2-dimethyloxane-3,5-dione (PubChem CID 14072887) has the molecular formula C7H10O3
and a molecular weight of 142.15 g/mol. Its IUPAC name is 2,2-dimethyloxane-3,5-dione.
Molecular Properties
| Compound Name | 2,2-dimethyloxane-3,5-dione |
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| PubChem CID | 14072887 |
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| Molecular Formula | C7H10O3 |
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| Molecular Weight | 142.15 g/mol |
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| Exact Mass | 142.06 |
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| IUPAC Name | 2,2-dimethyloxane-3,5-dione |
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| SMILES | CC1(C)OCC(=O)CC1=O |
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| InChI | InChI=1S/C7H10O3/c1-7(2)6(9)3-5(8)4-10-7/h3-4H2,1-2H3 |
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| InChIKey | LAIIIGHJBHBHDG-UHFFFAOYSA-N |
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| XLogP | 0.32 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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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 | 142.15 |
| LogP ≤ 5 | 0.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,2-dimethyloxane-3,5-dione?
The IUPAC name of 2,2-dimethyloxane-3,5-dione (CID 14072887) is 2,2-dimethyloxane-3,5-dione.
What is the SMILES notation for 2,2-dimethyloxane-3,5-dione?
The canonical SMILES for 2,2-dimethyloxane-3,5-dione is CC1(C)OCC(=O)CC1=O.
What is the InChIKey of 2,2-dimethyloxane-3,5-dione?
The InChIKey is LAIIIGHJBHBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-7(2)6(9)3-5(8)4-10-7/h3-4H2,1-2H3.
What are the key properties of 2,2-dimethyloxane-3,5-dione?
2,2-dimethyloxane-3,5-dione has a molecular weight of 142.15 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxane-3,5-dione is sourced from PubChem (CID 14072887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).