About 6,6-dimethyl-2H-pyran-5-one
6,6-dimethyl-2H-pyran-5-one (PubChem CID 57044362) has the molecular formula C7H10O2
and a molecular weight of 126.15 g/mol. Its IUPAC name is 6,6-dimethyl-2H-pyran-5-one.
Molecular Properties
| Compound Name | 6,6-dimethyl-2H-pyran-5-one |
|---|
| PubChem CID | 57044362 |
|---|
| Molecular Formula | C7H10O2 |
|---|
| Molecular Weight | 126.15 g/mol |
|---|
| Exact Mass | 126.07 |
|---|
| IUPAC Name | 6,6-dimethyl-2H-pyran-5-one |
|---|
| SMILES | CC1(C)OCC=CC1=O |
|---|
| InChI | InChI=1S/C7H10O2/c1-7(2)6(8)4-3-5-9-7/h3-4H,5H2,1-2H3 |
|---|
| InChIKey | CRVJKFXJYHJKHG-UHFFFAOYSA-N |
|---|
| XLogP | 0.92 |
|---|
| TPSA | 26.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 9 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 126.15 |
| LogP ≤ 5 | 0.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 6,6-dimethyl-2H-pyran-5-one?
The IUPAC name of 6,6-dimethyl-2H-pyran-5-one (CID 57044362) is 6,6-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 6,6-dimethyl-2H-pyran-5-one?
The canonical SMILES for 6,6-dimethyl-2H-pyran-5-one is CC1(C)OCC=CC1=O.
What is the InChIKey of 6,6-dimethyl-2H-pyran-5-one?
The InChIKey is CRVJKFXJYHJKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)6(8)4-3-5-9-7/h3-4H,5H2,1-2H3.
What are the key properties of 6,6-dimethyl-2H-pyran-5-one?
6,6-dimethyl-2H-pyran-5-one has a molecular weight of 126.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 57044362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).