About 1-ethynyl-4-methylcyclohexane
1-ethynyl-4-methylcyclohexane (PubChem CID 5254866) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-ethynyl-4-methylcyclohexane.
Molecular Properties
| Compound Name | 1-ethynyl-4-methylcyclohexane |
|---|
| PubChem CID | 5254866 |
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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 | 1-ethynyl-4-methylcyclohexane |
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| SMILES | C#CC1CCC(C)CC1 |
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| InChI | InChI=1S/C9H14/c1-3-9-6-4-8(2)5-7-9/h1,8-9H,4-7H2,2H3 |
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| InChIKey | DNDPFDVRLMGJIN-UHFFFAOYSA-N |
|---|
| XLogP | 2.45 |
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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 | 2.45 |
| 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-4-methylcyclohexane?
The IUPAC name of 1-ethynyl-4-methylcyclohexane (CID 5254866) is 1-ethynyl-4-methylcyclohexane.
What is the SMILES notation for 1-ethynyl-4-methylcyclohexane?
The canonical SMILES for 1-ethynyl-4-methylcyclohexane is C#CC1CCC(C)CC1.
What is the InChIKey of 1-ethynyl-4-methylcyclohexane?
The InChIKey is DNDPFDVRLMGJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-3-9-6-4-8(2)5-7-9/h1,8-9H,4-7H2,2H3.
What are the key properties of 1-ethynyl-4-methylcyclohexane?
1-ethynyl-4-methylcyclohexane has a molecular weight of 122.21 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methylcyclohexane is sourced from PubChem (CID 5254866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).