About 6-ethynyl-4-methyloxan-2-one
6-ethynyl-4-methyloxan-2-one (PubChem CID 89442177) has the molecular formula C8H10O2
and a molecular weight of 138.17 g/mol. Its IUPAC name is 6-ethynyl-4-methyloxan-2-one.
Molecular Properties
| Compound Name | 6-ethynyl-4-methyloxan-2-one |
|---|
| PubChem CID | 89442177 |
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| Molecular Formula | C8H10O2 |
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| Molecular Weight | 138.17 g/mol |
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| Exact Mass | 138.07 |
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| IUPAC Name | 6-ethynyl-4-methyloxan-2-one |
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| SMILES | C#CC1CC(C)CC(=O)O1 |
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| InChI | InChI=1S/C8H10O2/c1-3-7-4-6(2)5-8(9)10-7/h1,6-7H,4-5H2,2H3 |
|---|
| InChIKey | JFCNCJFONCATNR-UHFFFAOYSA-N |
|---|
| XLogP | 0.96 |
|---|
| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 138.17 |
| LogP ≤ 5 | 0.96 |
| H-Bond Donors ≤ 5 | 0 |
| 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 6-ethynyl-4-methyloxan-2-one?
The IUPAC name of 6-ethynyl-4-methyloxan-2-one (CID 89442177) is 6-ethynyl-4-methyloxan-2-one.
What is the SMILES notation for 6-ethynyl-4-methyloxan-2-one?
The canonical SMILES for 6-ethynyl-4-methyloxan-2-one is C#CC1CC(C)CC(=O)O1.
What is the InChIKey of 6-ethynyl-4-methyloxan-2-one?
The InChIKey is JFCNCJFONCATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-7-4-6(2)5-8(9)10-7/h1,6-7H,4-5H2,2H3.
What are the key properties of 6-ethynyl-4-methyloxan-2-one?
6-ethynyl-4-methyloxan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-methyloxan-2-one is sourced from PubChem (CID 89442177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).