About 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane
3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 90942100) has the molecular formula C25H40O9
and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane |
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| PubChem CID | 90942100 |
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| Molecular Formula | C25H40O9 |
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| Molecular Weight | 484.59 g/mol |
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| Exact Mass | 484.27 |
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| IUPAC Name | 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane |
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| SMILES | C=C=C(CC1CCC2OC2C1)OOOOOOOCCCCCCC.C=CC1CCC2OC2C1 |
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| InChI | InChI=1S/C17H28O8.C8H12O/c1-3-5-6-7-8-11-18-21-23-25-24-22-20-15(4-2)12-14-9-10-16-17(13-14)19-16;1-2-6-3-4-7-8(5-6)9-7/h14,16-17H,2-3,5-13H2,1H3;2,6-8H,1,3-5H2 |
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| InChIKey | UCPCUYFMJRLNCZ-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 89.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.59 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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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Analyze 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane (CID 90942100) is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane is C=C=C(CC1CCC2OC2C1)OOOOOOOCCCCCCC.C=CC1CCC2OC2C1.
What is the InChIKey of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UCPCUYFMJRLNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8.C8H12O/c1-3-5-6-7-8-11-18-21-23-25-24-22-20-15(4-2)12-14-9-10-16-17(13-14)19-16;1-2-6-3-4-7-8(5-6)9-7/h14,16-17H,2-3,5-13H2,1H3;2,6-8H,1,3-5H2.
What are the key properties of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane?
3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 484.59 g/mol, XLogP of 5.93, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 90942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).