About 1-methoxyhex-3-yne
1-methoxyhex-3-yne (PubChem CID 134855974) has the molecular formula C7H12O
and a molecular weight of 112.17 g/mol. Its IUPAC name is 1-methoxyhex-3-yne.
Molecular Properties
| Compound Name | 1-methoxyhex-3-yne |
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| PubChem CID | 134855974 |
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| Molecular Formula | C7H12O |
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| Molecular Weight | 112.17 g/mol |
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| Exact Mass | 112.09 |
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| IUPAC Name | 1-methoxyhex-3-yne |
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| SMILES | CCC#CCCOC |
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| InChI | InChI=1S/C7H12O/c1-3-4-5-6-7-8-2/h3,6-7H2,1-2H3 |
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| InChIKey | HNSXZGSFIHGOMS-UHFFFAOYSA-N |
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| XLogP | 1.44 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 112.17 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 1-methoxyhex-3-yne?
The IUPAC name of 1-methoxyhex-3-yne (CID 134855974) is 1-methoxyhex-3-yne.
What is the SMILES notation for 1-methoxyhex-3-yne?
The canonical SMILES for 1-methoxyhex-3-yne is CCC#CCCOC.
What is the InChIKey of 1-methoxyhex-3-yne?
The InChIKey is HNSXZGSFIHGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-5-6-7-8-2/h3,6-7H2,1-2H3.
What are the key properties of 1-methoxyhex-3-yne?
1-methoxyhex-3-yne has a molecular weight of 112.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhex-3-yne is sourced from PubChem (CID 134855974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).