About 5,6,7-trimethyloct-3-yne
5,6,7-trimethyloct-3-yne (PubChem CID 123456158) has the molecular formula C11H20
and a molecular weight of 152.28 g/mol. Its IUPAC name is 5,6,7-trimethyloct-3-yne.
Molecular Properties
| Compound Name | 5,6,7-trimethyloct-3-yne |
|---|
| PubChem CID | 123456158 |
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| Molecular Formula | C11H20 |
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| Molecular Weight | 152.28 g/mol |
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| Exact Mass | 152.16 |
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| IUPAC Name | 5,6,7-trimethyloct-3-yne |
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| SMILES | CCC#CC(C)C(C)C(C)C |
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| InChI | InChI=1S/C11H20/c1-6-7-8-10(4)11(5)9(2)3/h9-11H,6H2,1-5H3 |
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| InChIKey | VMXRSJLJZJUSIZ-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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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 | 2 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 152.28 |
| LogP ≤ 5 | 3.33 |
| 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 5,6,7-trimethyloct-3-yne?
The IUPAC name of 5,6,7-trimethyloct-3-yne (CID 123456158) is 5,6,7-trimethyloct-3-yne.
What is the SMILES notation for 5,6,7-trimethyloct-3-yne?
The canonical SMILES for 5,6,7-trimethyloct-3-yne is CCC#CC(C)C(C)C(C)C.
What is the InChIKey of 5,6,7-trimethyloct-3-yne?
The InChIKey is VMXRSJLJZJUSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-6-7-8-10(4)11(5)9(2)3/h9-11H,6H2,1-5H3.
What are the key properties of 5,6,7-trimethyloct-3-yne?
5,6,7-trimethyloct-3-yne has a molecular weight of 152.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyloct-3-yne is sourced from PubChem (CID 123456158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).