About 1,3,5-trimethylcyclohexa-1,3-diene
1,3,5-trimethylcyclohexa-1,3-diene (PubChem CID 12751002) has the molecular formula C9H14
and a molecular weight of 122.21 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexa-1,3-diene.
Molecular Properties
| Compound Name | 1,3,5-trimethylcyclohexa-1,3-diene |
|---|
| PubChem CID | 12751002 |
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| Molecular Formula | C9H14 |
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| Molecular Weight | 122.21 g/mol |
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| Exact Mass | 122.11 |
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| IUPAC Name | 1,3,5-trimethylcyclohexa-1,3-diene |
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| SMILES | CC1=CC(C)CC(C)=C1 |
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| InChI | InChI=1S/C9H14/c1-7-4-8(2)6-9(3)5-7/h4-5,8H,6H2,1-3H3 |
|---|
| InChIKey | SCNJGPVSCIWPJN-UHFFFAOYSA-N |
|---|
| XLogP | 2.92 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 122.21 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of 1,3,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 1,3,5-trimethylcyclohexa-1,3-diene (CID 12751002) is 1,3,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-trimethylcyclohexa-1,3-diene is CC1=CC(C)CC(C)=C1.
What is the InChIKey of 1,3,5-trimethylcyclohexa-1,3-diene?
The InChIKey is SCNJGPVSCIWPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-7-4-8(2)6-9(3)5-7/h4-5,8H,6H2,1-3H3.
What are the key properties of 1,3,5-trimethylcyclohexa-1,3-diene?
1,3,5-trimethylcyclohexa-1,3-diene has a molecular weight of 122.21 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 12751002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).