About 1-ethynyl-5,5-dimethylcyclohexene
1-ethynyl-5,5-dimethylcyclohexene (PubChem CID 100943763) has the molecular formula C10H14
and a molecular weight of 134.22 g/mol. Its IUPAC name is 1-ethynyl-5,5-dimethylcyclohexene.
Molecular Properties
| Compound Name | 1-ethynyl-5,5-dimethylcyclohexene |
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| PubChem CID | 100943763 |
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| Molecular Formula | C10H14 |
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| Molecular Weight | 134.22 g/mol |
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| Exact Mass | 134.11 |
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| IUPAC Name | 1-ethynyl-5,5-dimethylcyclohexene |
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| SMILES | C#CC1=CCCC(C)(C)C1 |
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| InChI | InChI=1S/C10H14/c1-4-9-6-5-7-10(2,3)8-9/h1,6H,5,7-8H2,2-3H3 |
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| InChIKey | IFTGHAJENMUEGS-UHFFFAOYSA-N |
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| XLogP | 2.76 |
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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 | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 134.22 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethynyl-5,5-dimethylcyclohexene?
The IUPAC name of 1-ethynyl-5,5-dimethylcyclohexene (CID 100943763) is 1-ethynyl-5,5-dimethylcyclohexene.
What is the SMILES notation for 1-ethynyl-5,5-dimethylcyclohexene?
The canonical SMILES for 1-ethynyl-5,5-dimethylcyclohexene is C#CC1=CCCC(C)(C)C1.
What is the InChIKey of 1-ethynyl-5,5-dimethylcyclohexene?
The InChIKey is IFTGHAJENMUEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-4-9-6-5-7-10(2,3)8-9/h1,6H,5,7-8H2,2-3H3.
What are the key properties of 1-ethynyl-5,5-dimethylcyclohexene?
1-ethynyl-5,5-dimethylcyclohexene has a molecular weight of 134.22 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-5,5-dimethylcyclohexene is sourced from PubChem (CID 100943763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).