About bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 20661436) has the molecular formula C28H40O12
and a molecular weight of 568.62 g/mol. Its IUPAC name is bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
Molecular Properties
| Compound Name | bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate |
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| PubChem CID | 20661436 |
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| Molecular Formula | C28H40O12 |
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| Molecular Weight | 568.62 g/mol |
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| Exact Mass | 568.25 |
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| IUPAC Name | bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate |
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| SMILES | C=COCCOOCC1C2C=CC(C1COOCCOC=C)C(C(=O)OCCOC=C)C2C(=O)OCCOC=C |
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| InChI | InChI=1S/C28H40O12/c1-5-31-11-15-35-27(29)25-21-9-10-22(26(25)28(30)36-16-12-32-6-2)24(20-40-38-18-14-34-8-4)23(21)19-39-37-17-13-33-7-3/h5-10,21-26H,1-4,11-20H2 |
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| InChIKey | FIJBNYXCEBQPGY-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 126.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.62 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 20661436) is bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is C=COCCOOCC1C2C=CC(C1COOCCOC=C)C(C(=O)OCCOC=C)C2C(=O)OCCOC=C.
What is the InChIKey of bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is FIJBNYXCEBQPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O12/c1-5-31-11-15-35-27(29)25-21-9-10-22(26(25)28(30)36-16-12-32-6-2)24(20-40-38-18-14-34-8-4)23(21)19-39-37-17-13-33-7-3/h5-10,21-26H,1-4,11-20H2.
What are the key properties of bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 568.62 g/mol, XLogP of 2.89, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethenoxyethyl) 7,8-bis(2-ethenoxyethylperoxymethyl)bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 20661436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).