About but-2-yne-1,1-diol;ethanol
but-2-yne-1,1-diol;ethanol (PubChem CID 174725417) has the molecular formula C6H12O3
and a molecular weight of 132.16 g/mol. Its IUPAC name is but-2-yne-1,1-diol;ethanol.
Molecular Properties
| Compound Name | but-2-yne-1,1-diol;ethanol |
|---|
| PubChem CID | 174725417 |
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| Molecular Formula | C6H12O3 |
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| Molecular Weight | 132.16 g/mol |
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| Exact Mass | 132.08 |
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| IUPAC Name | but-2-yne-1,1-diol;ethanol |
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| SMILES | CC#CC(O)O.CCO |
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| InChI | InChI=1S/C4H6O2.C2H6O/c1-2-3-4(5)6;1-2-3/h4-6H,1H3;3H,2H2,1H3 |
|---|
| InChIKey | AXCMMAATNJHFLH-UHFFFAOYSA-N |
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| XLogP | -0.68 |
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| TPSA | 60.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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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 | 132.16 |
| LogP ≤ 5 | -0.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-yne-1,1-diol;ethanol?
The IUPAC name of but-2-yne-1,1-diol;ethanol (CID 174725417) is but-2-yne-1,1-diol;ethanol.
What is the SMILES notation for but-2-yne-1,1-diol;ethanol?
The canonical SMILES for but-2-yne-1,1-diol;ethanol is CC#CC(O)O.CCO.
What is the InChIKey of but-2-yne-1,1-diol;ethanol?
The InChIKey is AXCMMAATNJHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O/c1-2-3-4(5)6;1-2-3/h4-6H,1H3;3H,2H2,1H3.
What are the key properties of but-2-yne-1,1-diol;ethanol?
but-2-yne-1,1-diol;ethanol has a molecular weight of 132.16 g/mol, XLogP of -0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,1-diol;ethanol is sourced from PubChem (CID 174725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).