About 2,5-dimethylhexa-1,4-diene
2,5-dimethylhexa-1,4-diene (PubChem CID 523037) has the molecular formula C8H14
and a molecular weight of 110.20 g/mol. Its IUPAC name is 2,5-dimethylhexa-1,4-diene.
Molecular Properties
| Compound Name | 2,5-dimethylhexa-1,4-diene |
|---|
| PubChem CID | 523037 |
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| Molecular Formula | C8H14 |
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| Molecular Weight | 110.20 g/mol |
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| Exact Mass | 110.11 |
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| IUPAC Name | 2,5-dimethylhexa-1,4-diene |
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| SMILES | C=C(C)CC=C(C)C |
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| InChI | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h6H,1,5H2,2-4H3 |
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| InChIKey | JRFKHZNULLDOGQ-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 110.20 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 2,5-dimethylhexa-1,4-diene?
The IUPAC name of 2,5-dimethylhexa-1,4-diene (CID 523037) is 2,5-dimethylhexa-1,4-diene.
What is the SMILES notation for 2,5-dimethylhexa-1,4-diene?
The canonical SMILES for 2,5-dimethylhexa-1,4-diene is C=C(C)CC=C(C)C.
What is the InChIKey of 2,5-dimethylhexa-1,4-diene?
The InChIKey is JRFKHZNULLDOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h6H,1,5H2,2-4H3.
What are the key properties of 2,5-dimethylhexa-1,4-diene?
2,5-dimethylhexa-1,4-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexa-1,4-diene is sourced from PubChem (CID 523037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).