About 4-ethoxybut-3-yn-1-ol
4-ethoxybut-3-yn-1-ol (PubChem CID 11571793) has the molecular formula C6H10O2
and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-ethoxybut-3-yn-1-ol.
Molecular Properties
| Compound Name | 4-ethoxybut-3-yn-1-ol |
|---|
| PubChem CID | 11571793 |
|---|
| Molecular Formula | C6H10O2 |
|---|
| Molecular Weight | 114.14 g/mol |
|---|
| Exact Mass | 114.07 |
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| IUPAC Name | 4-ethoxybut-3-yn-1-ol |
|---|
| SMILES | CCOC#CCCO |
|---|
| InChI | InChI=1S/C6H10O2/c1-2-8-6-4-3-5-7/h7H,2-3,5H2,1H3 |
|---|
| InChIKey | YWEFACLHAGYMDG-UHFFFAOYSA-N |
|---|
| XLogP | 0.37 |
|---|
| TPSA | 29.46 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
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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 | 114.14 |
| LogP ≤ 5 | 0.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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-ethoxybut-3-yn-1-ol?
The IUPAC name of 4-ethoxybut-3-yn-1-ol (CID 11571793) is 4-ethoxybut-3-yn-1-ol.
What is the SMILES notation for 4-ethoxybut-3-yn-1-ol?
The canonical SMILES for 4-ethoxybut-3-yn-1-ol is CCOC#CCCO.
What is the InChIKey of 4-ethoxybut-3-yn-1-ol?
The InChIKey is YWEFACLHAGYMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-8-6-4-3-5-7/h7H,2-3,5H2,1H3.
What are the key properties of 4-ethoxybut-3-yn-1-ol?
4-ethoxybut-3-yn-1-ol has a molecular weight of 114.14 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybut-3-yn-1-ol is sourced from PubChem (CID 11571793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).