About 5-ethoxypent-1-en-3-one
5-ethoxypent-1-en-3-one (PubChem CID 87978915) has the molecular formula C7H12O2
and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-ethoxypent-1-en-3-one.
Molecular Properties
| Compound Name | 5-ethoxypent-1-en-3-one |
|---|
| PubChem CID | 87978915 |
|---|
| Molecular Formula | C7H12O2 |
|---|
| Molecular Weight | 128.17 g/mol |
|---|
| Exact Mass | 128.08 |
|---|
| IUPAC Name | 5-ethoxypent-1-en-3-one |
|---|
| SMILES | C=CC(=O)CCOCC |
|---|
| InChI | InChI=1S/C7H12O2/c1-3-7(8)5-6-9-4-2/h3H,1,4-6H2,2H3 |
|---|
| InChIKey | PMOJPHFAISAGLV-UHFFFAOYSA-N |
|---|
| XLogP | 1.17 |
|---|
| TPSA | 26.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 128.17 |
| LogP ≤ 5 | 1.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 5-ethoxypent-1-en-3-one?
The IUPAC name of 5-ethoxypent-1-en-3-one (CID 87978915) is 5-ethoxypent-1-en-3-one.
What is the SMILES notation for 5-ethoxypent-1-en-3-one?
The canonical SMILES for 5-ethoxypent-1-en-3-one is C=CC(=O)CCOCC.
What is the InChIKey of 5-ethoxypent-1-en-3-one?
The InChIKey is PMOJPHFAISAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(8)5-6-9-4-2/h3H,1,4-6H2,2H3.
What are the key properties of 5-ethoxypent-1-en-3-one?
5-ethoxypent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxypent-1-en-3-one is sourced from PubChem (CID 87978915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).