About 6,6-dimethylhept-1-en-4-yne
6,6-dimethylhept-1-en-4-yne (PubChem CID 572016) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 6,6-dimethylhept-1-en-4-yne.
Molecular Properties
| Compound Name | 6,6-dimethylhept-1-en-4-yne |
|---|
| PubChem CID | 572016 |
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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 | 6,6-dimethylhept-1-en-4-yne |
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| SMILES | C=CCC#CC(C)(C)C |
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| InChI | InChI=1S/C9H14/c1-5-6-7-8-9(2,3)4/h5H,1,6H2,2-4H3 |
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| InChIKey | QRHNYBRFNGHGDC-UHFFFAOYSA-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 | 1 |
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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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 6,6-dimethylhept-1-en-4-yne?
The IUPAC name of 6,6-dimethylhept-1-en-4-yne (CID 572016) is 6,6-dimethylhept-1-en-4-yne.
What is the SMILES notation for 6,6-dimethylhept-1-en-4-yne?
The canonical SMILES for 6,6-dimethylhept-1-en-4-yne is C=CCC#CC(C)(C)C.
What is the InChIKey of 6,6-dimethylhept-1-en-4-yne?
The InChIKey is QRHNYBRFNGHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-7-8-9(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of 6,6-dimethylhept-1-en-4-yne?
6,6-dimethylhept-1-en-4-yne has a molecular weight of 122.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylhept-1-en-4-yne is sourced from PubChem (CID 572016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).