About 3-ethenylbicyclo[4.1.0]heptane
3-ethenylbicyclo[4.1.0]heptane (PubChem CID 11018855) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 3-ethenylbicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-ethenylbicyclo[4.1.0]heptane |
|---|
| PubChem CID | 11018855 |
|---|
| Molecular Formula | C9H14 |
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| Molecular Weight | 122.21 g/mol |
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| Exact Mass | 122.11 |
|---|
| IUPAC Name | 3-ethenylbicyclo[4.1.0]heptane |
|---|
| SMILES | C=CC1CCC2CC2C1 |
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| InChI | InChI=1S/C9H14/c1-2-7-3-4-8-6-9(8)5-7/h2,7-9H,1,3-6H2 |
|---|
| InChIKey | UOXBPSNLVCOLCZ-UHFFFAOYSA-N |
|---|
| XLogP | 2.61 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 9 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 122.21 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 3-ethenylbicyclo[4.1.0]heptane?
The IUPAC name of 3-ethenylbicyclo[4.1.0]heptane (CID 11018855) is 3-ethenylbicyclo[4.1.0]heptane.
What is the SMILES notation for 3-ethenylbicyclo[4.1.0]heptane?
The canonical SMILES for 3-ethenylbicyclo[4.1.0]heptane is C=CC1CCC2CC2C1.
What is the InChIKey of 3-ethenylbicyclo[4.1.0]heptane?
The InChIKey is UOXBPSNLVCOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-2-7-3-4-8-6-9(8)5-7/h2,7-9H,1,3-6H2.
What are the key properties of 3-ethenylbicyclo[4.1.0]heptane?
3-ethenylbicyclo[4.1.0]heptane has a molecular weight of 122.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylbicyclo[4.1.0]heptane is sourced from PubChem (CID 11018855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).