About 7,7,8-trimethylnon-1-yne
7,7,8-trimethylnon-1-yne (PubChem CID 21028416) has the molecular formula C12H22
and a molecular weight of 166.31 g/mol. Its IUPAC name is 7,7,8-trimethylnon-1-yne.
Molecular Properties
| Compound Name | 7,7,8-trimethylnon-1-yne |
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| PubChem CID | 21028416 |
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| Molecular Formula | C12H22 |
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| Molecular Weight | 166.31 g/mol |
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| Exact Mass | 166.17 |
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| IUPAC Name | 7,7,8-trimethylnon-1-yne |
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| SMILES | C#CCCCCC(C)(C)C(C)C |
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| InChI | InChI=1S/C12H22/c1-6-7-8-9-10-12(4,5)11(2)3/h1,11H,7-10H2,2-5H3 |
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| InChIKey | WQORFGJBMHNPKT-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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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 | 5 |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 166.31 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7,7,8-trimethylnon-1-yne?
The IUPAC name of 7,7,8-trimethylnon-1-yne (CID 21028416) is 7,7,8-trimethylnon-1-yne.
What is the SMILES notation for 7,7,8-trimethylnon-1-yne?
The canonical SMILES for 7,7,8-trimethylnon-1-yne is C#CCCCCC(C)(C)C(C)C.
What is the InChIKey of 7,7,8-trimethylnon-1-yne?
The InChIKey is WQORFGJBMHNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-7-8-9-10-12(4,5)11(2)3/h1,11H,7-10H2,2-5H3.
What are the key properties of 7,7,8-trimethylnon-1-yne?
7,7,8-trimethylnon-1-yne has a molecular weight of 166.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8-trimethylnon-1-yne is sourced from PubChem (CID 21028416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).