About 3-ethyl-4-methylpenta-1,2,4-triene
3-ethyl-4-methylpenta-1,2,4-triene (PubChem CID 44719827) has the molecular formula C8H12
and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-ethyl-4-methylpenta-1,2,4-triene.
Molecular Properties
| Compound Name | 3-ethyl-4-methylpenta-1,2,4-triene |
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| PubChem CID | 44719827 |
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| Molecular Formula | C8H12 |
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| Molecular Weight | 108.18 g/mol |
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| Exact Mass | 108.09 |
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| IUPAC Name | 3-ethyl-4-methylpenta-1,2,4-triene |
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| SMILES | C=C=C(CC)C(=C)C |
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| InChI | InChI=1S/C8H12/c1-5-8(6-2)7(3)4/h1,3,6H2,2,4H3 |
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| InChIKey | NCUACPRYBLPEQR-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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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 | 108.18 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-ethyl-4-methylpenta-1,2,4-triene?
The IUPAC name of 3-ethyl-4-methylpenta-1,2,4-triene (CID 44719827) is 3-ethyl-4-methylpenta-1,2,4-triene.
What is the SMILES notation for 3-ethyl-4-methylpenta-1,2,4-triene?
The canonical SMILES for 3-ethyl-4-methylpenta-1,2,4-triene is C=C=C(CC)C(=C)C.
What is the InChIKey of 3-ethyl-4-methylpenta-1,2,4-triene?
The InChIKey is NCUACPRYBLPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-5-8(6-2)7(3)4/h1,3,6H2,2,4H3.
What are the key properties of 3-ethyl-4-methylpenta-1,2,4-triene?
3-ethyl-4-methylpenta-1,2,4-triene has a molecular weight of 108.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methylpenta-1,2,4-triene is sourced from PubChem (CID 44719827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).