About 1,1,1-trideuterio-4-methylpent-2-yne
1,1,1-trideuterio-4-methylpent-2-yne (PubChem CID 176599635) has the molecular formula C6H10
and a molecular weight of 85.16 g/mol. Its IUPAC name is 1,1,1-trideuterio-4-methylpent-2-yne.
Molecular Properties
| Compound Name | 1,1,1-trideuterio-4-methylpent-2-yne |
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| PubChem CID | 176599635 |
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| Molecular Formula | C6H10 |
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| Molecular Weight | 85.16 g/mol |
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| Exact Mass | 85.10 |
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| IUPAC Name | 1,1,1-trideuterio-4-methylpent-2-yne |
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| SMILES | [2H]C([2H])([2H])C#CC(C)C |
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| InChI | InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3/i1D3 |
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| InChIKey | SLMFWJQZLPEDDU-FIBGUPNXSA-N |
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| XLogP | 1.67 |
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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 | 6 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 85.16 |
| LogP ≤ 5 | 1.67 |
| 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 1,1,1-trideuterio-4-methylpent-2-yne?
The IUPAC name of 1,1,1-trideuterio-4-methylpent-2-yne (CID 176599635) is 1,1,1-trideuterio-4-methylpent-2-yne.
What is the SMILES notation for 1,1,1-trideuterio-4-methylpent-2-yne?
The canonical SMILES for 1,1,1-trideuterio-4-methylpent-2-yne is [2H]C([2H])([2H])C#CC(C)C.
What is the InChIKey of 1,1,1-trideuterio-4-methylpent-2-yne?
The InChIKey is SLMFWJQZLPEDDU-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3/i1D3.
What are the key properties of 1,1,1-trideuterio-4-methylpent-2-yne?
1,1,1-trideuterio-4-methylpent-2-yne has a molecular weight of 85.16 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-4-methylpent-2-yne is sourced from PubChem (CID 176599635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).