About 4,5,5-trimethylhex-2-yne
4,5,5-trimethylhex-2-yne (PubChem CID 529280) has the molecular formula C9H16
and a molecular weight of 124.23 g/mol. Its IUPAC name is 4,5,5-trimethylhex-2-yne.
Molecular Properties
| Compound Name | 4,5,5-trimethylhex-2-yne |
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| PubChem CID | 529280 |
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| Molecular Formula | C9H16 |
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| Molecular Weight | 124.23 g/mol |
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| Exact Mass | 124.13 |
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| IUPAC Name | 4,5,5-trimethylhex-2-yne |
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| SMILES | CC#CC(C)C(C)(C)C |
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| InChI | InChI=1S/C9H16/c1-6-7-8(2)9(3,4)5/h8H,1-5H3 |
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| InChIKey | LLDWAQRYPGBLSY-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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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 | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 124.23 |
| LogP ≤ 5 | 2.69 |
| 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 4,5,5-trimethylhex-2-yne?
The IUPAC name of 4,5,5-trimethylhex-2-yne (CID 529280) is 4,5,5-trimethylhex-2-yne.
What is the SMILES notation for 4,5,5-trimethylhex-2-yne?
The canonical SMILES for 4,5,5-trimethylhex-2-yne is CC#CC(C)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethylhex-2-yne?
The InChIKey is LLDWAQRYPGBLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-6-7-8(2)9(3,4)5/h8H,1-5H3.
What are the key properties of 4,5,5-trimethylhex-2-yne?
4,5,5-trimethylhex-2-yne has a molecular weight of 124.23 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethylhex-2-yne is sourced from PubChem (CID 529280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).