About 3,5,5-trimethylcyclohex-3-en-1-one
3,5,5-trimethylcyclohex-3-en-1-one (PubChem CID 10108) has the molecular formula C9H14O
and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,5,5-trimethylcyclohex-3-en-1-one.
Molecular Properties
| Compound Name | 3,5,5-trimethylcyclohex-3-en-1-one |
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| PubChem CID | 10108 |
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| Molecular Formula | C9H14O |
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| Molecular Weight | 138.21 g/mol |
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| Exact Mass | 138.10 |
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| IUPAC Name | 3,5,5-trimethylcyclohex-3-en-1-one |
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| SMILES | CC1=CC(C)(C)CC(=O)C1 |
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| InChI | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3 |
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| InChIKey | LKOKKQDYMZUSCG-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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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 | 138.21 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,5,5-trimethylcyclohex-3-en-1-one?
The IUPAC name of 3,5,5-trimethylcyclohex-3-en-1-one (CID 10108) is 3,5,5-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 3,5,5-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 3,5,5-trimethylcyclohex-3-en-1-one is CC1=CC(C)(C)CC(=O)C1.
What is the InChIKey of 3,5,5-trimethylcyclohex-3-en-1-one?
The InChIKey is LKOKKQDYMZUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3.
What are the key properties of 3,5,5-trimethylcyclohex-3-en-1-one?
3,5,5-trimethylcyclohex-3-en-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 10108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).