About 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene
2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene (PubChem CID 142354582) has the molecular formula C26H39F
and a molecular weight of 370.60 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene.
Molecular Properties
| Compound Name | 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene |
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| PubChem CID | 142354582 |
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| Molecular Formula | C26H39F |
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| Molecular Weight | 370.60 g/mol |
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| Exact Mass | 370.30 |
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| IUPAC Name | 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene |
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| SMILES | C=CC(C)Cc1ccc(C(CC)CC)c(F)c1.CCCC1=CCC(C)C=C1 |
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| InChI | InChI=1S/C16H23F.C10H16/c1-5-12(4)10-13-8-9-15(16(17)11-13)14(6-2)7-3;1-3-4-10-7-5-9(2)6-8-10/h5,8-9,11-12,14H,1,6-7,10H2,2-4H3;5,7-9H,3-4,6H2,1-2H3 |
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| InChIKey | CQLGOLKDYPFFCF-UHFFFAOYSA-N |
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| XLogP | 8.40 |
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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 | 8 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 370.60 |
| LogP ≤ 5 | 8.40 |
| 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-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene (CID 142354582) is 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene is C=CC(C)Cc1ccc(C(CC)CC)c(F)c1.CCCC1=CCC(C)C=C1.
What is the InChIKey of 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene?
The InChIKey is CQLGOLKDYPFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F.C10H16/c1-5-12(4)10-13-8-9-15(16(17)11-13)14(6-2)7-3;1-3-4-10-7-5-9(2)6-8-10/h5,8-9,11-12,14H,1,6-7,10H2,2-4H3;5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene?
2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene has a molecular weight of 370.60 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylbut-3-enyl)-1-pentan-3-ylbenzene;5-methyl-2-propylcyclohexa-1,3-diene is sourced from PubChem (CID 142354582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).