About but-1-yne;hydrochloride
but-1-yne;hydrochloride (PubChem CID 172711742) has the molecular formula C4H7Cl
and a molecular weight of 90.55 g/mol. Its IUPAC name is but-1-yne;hydrochloride.
Molecular Properties
| Compound Name | but-1-yne;hydrochloride |
|---|
| PubChem CID | 172711742 |
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| Molecular Formula | C4H7Cl |
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| Molecular Weight | 90.55 g/mol |
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| Exact Mass | 90.02 |
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| IUPAC Name | but-1-yne;hydrochloride |
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| SMILES | C#CCC.Cl |
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| InChI | InChI=1S/C4H6.ClH/c1-3-4-2;/h1H,4H2,2H3;1H |
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| InChIKey | FILXDNFGZHPTIO-UHFFFAOYSA-N |
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| XLogP | 1.45 |
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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 | 5 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 90.55 |
| LogP ≤ 5 | 1.45 |
| 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 but-1-yne;hydrochloride?
The IUPAC name of but-1-yne;hydrochloride (CID 172711742) is but-1-yne;hydrochloride.
What is the SMILES notation for but-1-yne;hydrochloride?
The canonical SMILES for but-1-yne;hydrochloride is C#CCC.Cl.
What is the InChIKey of but-1-yne;hydrochloride?
The InChIKey is FILXDNFGZHPTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.ClH/c1-3-4-2;/h1H,4H2,2H3;1H.
What are the key properties of but-1-yne;hydrochloride?
but-1-yne;hydrochloride has a molecular weight of 90.55 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;hydrochloride is sourced from PubChem (CID 172711742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).