About 3,3,6-trimethyl-4H-isochromen-1-one
3,3,6-trimethyl-4H-isochromen-1-one (PubChem CID 10867139) has the molecular formula C12H14O2
and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,3,6-trimethyl-4H-isochromen-1-one.
Molecular Properties
| Compound Name | 3,3,6-trimethyl-4H-isochromen-1-one |
|---|
| PubChem CID | 10867139 |
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| Molecular Formula | C12H14O2 |
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| Molecular Weight | 190.24 g/mol |
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| Exact Mass | 190.10 |
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| IUPAC Name | 3,3,6-trimethyl-4H-isochromen-1-one |
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| SMILES | Cc1ccc2c(c1)CC(C)(C)OC2=O |
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| InChI | InChI=1S/C12H14O2/c1-8-4-5-10-9(6-8)7-12(2,3)14-11(10)13/h4-6H,7H2,1-3H3 |
|---|
| InChIKey | KCMPJSWVIGOMHL-UHFFFAOYSA-N |
|---|
| XLogP | 2.49 |
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| TPSA | 26.30 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 | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 190.24 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 3,3,6-trimethyl-4H-isochromen-1-one?
The IUPAC name of 3,3,6-trimethyl-4H-isochromen-1-one (CID 10867139) is 3,3,6-trimethyl-4H-isochromen-1-one.
What is the SMILES notation for 3,3,6-trimethyl-4H-isochromen-1-one?
The canonical SMILES for 3,3,6-trimethyl-4H-isochromen-1-one is Cc1ccc2c(c1)CC(C)(C)OC2=O.
What is the InChIKey of 3,3,6-trimethyl-4H-isochromen-1-one?
The InChIKey is KCMPJSWVIGOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-8-4-5-10-9(6-8)7-12(2,3)14-11(10)13/h4-6H,7H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-4H-isochromen-1-one?
3,3,6-trimethyl-4H-isochromen-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4H-isochromen-1-one is sourced from PubChem (CID 10867139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).