About 4-methyl-1,3,2-dioxaborinane
4-methyl-1,3,2-dioxaborinane (PubChem CID 15329076) has the molecular formula C4H8BO2
and a molecular weight of 98.92 g/mol.
Molecular Properties
| Compound Name | 4-methyl-1,3,2-dioxaborinane |
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| PubChem CID | 15329076 |
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| Molecular Formula | C4H8BO2 |
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| Molecular Weight | 98.92 g/mol |
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| Exact Mass | 99.06 |
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| IUPAC Name | — |
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| SMILES | CC1CCO[B]O1 |
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| InChI | InChI=1S/C4H8BO2/c1-4-2-3-6-5-7-4/h4H,2-3H2,1H3 |
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| InChIKey | XREFJCKLTPDUPD-UHFFFAOYSA-N |
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| XLogP | 0.35 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 98.92 |
| LogP ≤ 5 | 0.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-1,3,2-dioxaborinane?
The IUPAC name of 4-methyl-1,3,2-dioxaborinane (CID 15329076) is not available.
What is the SMILES notation for 4-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 4-methyl-1,3,2-dioxaborinane is CC1CCO[B]O1.
What is the InChIKey of 4-methyl-1,3,2-dioxaborinane?
The InChIKey is XREFJCKLTPDUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BO2/c1-4-2-3-6-5-7-4/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-1,3,2-dioxaborinane?
4-methyl-1,3,2-dioxaborinane has a molecular weight of 98.92 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 15329076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).