About (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene
(1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene (PubChem CID 123290112) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene.
Molecular Properties
| Compound Name | (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene |
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| PubChem CID | 123290112 |
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| Molecular Formula | C9H14 |
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| Molecular Weight | 122.21 g/mol |
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| Exact Mass | 122.11 |
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| IUPAC Name | (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene |
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| SMILES | CC1(C)[C@@H]2C=C[C@H]1CC2 |
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| InChI | InChI=1S/C9H14/c1-9(2)7-3-4-8(9)6-5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+ |
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| InChIKey | QFSDNIXBGBXFLN-OCAPTIKFSA-N |
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| XLogP | 2.61 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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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 (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene (CID 123290112) is (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene is CC1(C)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is QFSDNIXBGBXFLN-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H14/c1-9(2)7-3-4-8(9)6-5-7/h3-4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene?
(1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 122.21 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 123290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).