About 2,4,4-trimethylcyclohex-2-en-1-one
2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 5086912) has the molecular formula C9H14O
and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,4,4-trimethylcyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2,4,4-trimethylcyclohex-2-en-1-one |
|---|
| PubChem CID | 5086912 |
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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 | 2,4,4-trimethylcyclohex-2-en-1-one |
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| SMILES | CC1=CC(C)(C)CCC1=O |
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| InChI | InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h6H,4-5H2,1-3H3 |
|---|
| InChIKey | VIBRIVSJBYFUNF-UHFFFAOYSA-N |
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| XLogP | 2.32 |
|---|
| 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 |
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Frequently Asked Questions
What is the IUPAC name of 2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethylcyclohex-2-en-1-one (CID 5086912) is 2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethylcyclohex-2-en-1-one is CC1=CC(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VIBRIVSJBYFUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h6H,4-5H2,1-3H3.
What are the key properties of 2,4,4-trimethylcyclohex-2-en-1-one?
2,4,4-trimethylcyclohex-2-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 2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 5086912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).