About 4-ethynyl-4-methylcyclohexan-1-one
4-ethynyl-4-methylcyclohexan-1-one (PubChem CID 89446302) has the molecular formula C9H12O
and a molecular weight of 136.19 g/mol. Its IUPAC name is 4-ethynyl-4-methylcyclohexan-1-one.
Molecular Properties
| Compound Name | 4-ethynyl-4-methylcyclohexan-1-one |
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| PubChem CID | 89446302 |
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| Molecular Formula | C9H12O |
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| Molecular Weight | 136.19 g/mol |
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| Exact Mass | 136.09 |
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| IUPAC Name | 4-ethynyl-4-methylcyclohexan-1-one |
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| SMILES | C#CC1(C)CCC(=O)CC1 |
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| InChI | InChI=1S/C9H12O/c1-3-9(2)6-4-8(10)5-7-9/h1H,4-7H2,2H3 |
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| InChIKey | XLVVOAQCMHSECE-UHFFFAOYSA-N |
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| XLogP | 1.77 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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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 | 136.19 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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-ethynyl-4-methylcyclohexan-1-one?
The IUPAC name of 4-ethynyl-4-methylcyclohexan-1-one (CID 89446302) is 4-ethynyl-4-methylcyclohexan-1-one.
What is the SMILES notation for 4-ethynyl-4-methylcyclohexan-1-one?
The canonical SMILES for 4-ethynyl-4-methylcyclohexan-1-one is C#CC1(C)CCC(=O)CC1.
What is the InChIKey of 4-ethynyl-4-methylcyclohexan-1-one?
The InChIKey is XLVVOAQCMHSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-9(2)6-4-8(10)5-7-9/h1H,4-7H2,2H3.
What are the key properties of 4-ethynyl-4-methylcyclohexan-1-one?
4-ethynyl-4-methylcyclohexan-1-one has a molecular weight of 136.19 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-methylcyclohexan-1-one is sourced from PubChem (CID 89446302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).