About [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59203943) has the molecular formula C19H25F3O6
and a molecular weight of 406.40 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate |
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| PubChem CID | 59203943 |
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| Molecular Formula | C19H25F3O6 |
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| Molecular Weight | 406.40 g/mol |
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| Exact Mass | 406.16 |
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| IUPAC Name | [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate |
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| SMILES | CC1C2CC(C1C)C(C(=O)OC(C)(C)C(=O)OC1CCOC1=O)(C(F)(F)F)C2 |
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| InChI | InChI=1S/C19H25F3O6/c1-9-10(2)12-7-11(9)8-18(12,19(20,21)22)16(25)28-17(3,4)15(24)27-13-5-6-26-14(13)23/h9-13H,5-8H2,1-4H3 |
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| InChIKey | BKGGBQWVJWIHJB-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 406.40 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59203943) is [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC(C)(C)C(=O)OC1CCOC1=O)(C(F)(F)F)C2.
What is the InChIKey of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BKGGBQWVJWIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O6/c1-9-10(2)12-7-11(9)8-18(12,19(20,21)22)16(25)28-17(3,4)15(24)27-13-5-6-26-14(13)23/h9-13H,5-8H2,1-4H3.
What are the key properties of [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59203943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).