About 2,2,6-trimethyl-1-benzofuran-3-one
2,2,6-trimethyl-1-benzofuran-3-one (PubChem CID 14470623) has the molecular formula C11H12O2
and a molecular weight of 176.21 g/mol. Its IUPAC name is 2,2,6-trimethyl-1-benzofuran-3-one.
Molecular Properties
| Compound Name | 2,2,6-trimethyl-1-benzofuran-3-one |
|---|
| PubChem CID | 14470623 |
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| Molecular Formula | C11H12O2 |
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| Molecular Weight | 176.21 g/mol |
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| Exact Mass | 176.08 |
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| IUPAC Name | 2,2,6-trimethyl-1-benzofuran-3-one |
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| SMILES | Cc1ccc2c(c1)OC(C)(C)C2=O |
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| InChI | InChI=1S/C11H12O2/c1-7-4-5-8-9(6-7)13-11(2,3)10(8)12/h4-6H,1-3H3 |
|---|
| InChIKey | UDBSFZDEEWPXHU-UHFFFAOYSA-N |
|---|
| XLogP | 2.35 |
|---|
| TPSA | 26.30 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 176.21 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,2,6-trimethyl-1-benzofuran-3-one?
The IUPAC name of 2,2,6-trimethyl-1-benzofuran-3-one (CID 14470623) is 2,2,6-trimethyl-1-benzofuran-3-one.
What is the SMILES notation for 2,2,6-trimethyl-1-benzofuran-3-one?
The canonical SMILES for 2,2,6-trimethyl-1-benzofuran-3-one is Cc1ccc2c(c1)OC(C)(C)C2=O.
What is the InChIKey of 2,2,6-trimethyl-1-benzofuran-3-one?
The InChIKey is UDBSFZDEEWPXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-4-5-8-9(6-7)13-11(2,3)10(8)12/h4-6H,1-3H3.
What are the key properties of 2,2,6-trimethyl-1-benzofuran-3-one?
2,2,6-trimethyl-1-benzofuran-3-one has a molecular weight of 176.21 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1-benzofuran-3-one is sourced from PubChem (CID 14470623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).