About 2,2,5-trimethylhex-4-enenitrile
2,2,5-trimethylhex-4-enenitrile (PubChem CID 13283416) has the molecular formula C9H15N
and a molecular weight of 137.23 g/mol. Its IUPAC name is 2,2,5-trimethylhex-4-enenitrile.
Molecular Properties
| Compound Name | 2,2,5-trimethylhex-4-enenitrile |
|---|
| PubChem CID | 13283416 |
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| Molecular Formula | C9H15N |
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| Molecular Weight | 137.23 g/mol |
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| Exact Mass | 137.12 |
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| IUPAC Name | 2,2,5-trimethylhex-4-enenitrile |
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| SMILES | CC(C)=CCC(C)(C)C#N |
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| InChI | InChI=1S/C9H15N/c1-8(2)5-6-9(3,4)7-10/h5H,6H2,1-4H3 |
|---|
| InChIKey | KAMYYIIWBJYRBZ-UHFFFAOYSA-N |
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| XLogP | 2.89 |
|---|
| TPSA | 23.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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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 | 137.23 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 2,2,5-trimethylhex-4-enenitrile?
The IUPAC name of 2,2,5-trimethylhex-4-enenitrile (CID 13283416) is 2,2,5-trimethylhex-4-enenitrile.
What is the SMILES notation for 2,2,5-trimethylhex-4-enenitrile?
The canonical SMILES for 2,2,5-trimethylhex-4-enenitrile is CC(C)=CCC(C)(C)C#N.
What is the InChIKey of 2,2,5-trimethylhex-4-enenitrile?
The InChIKey is KAMYYIIWBJYRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-8(2)5-6-9(3,4)7-10/h5H,6H2,1-4H3.
What are the key properties of 2,2,5-trimethylhex-4-enenitrile?
2,2,5-trimethylhex-4-enenitrile has a molecular weight of 137.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhex-4-enenitrile is sourced from PubChem (CID 13283416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).