About 1-bromo-4-(4-pentylcyclohexyl)benzene
1-bromo-4-(4-pentylcyclohexyl)benzene (PubChem CID 3827903) has the molecular formula C17H25Br
and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-bromo-4-(4-pentylcyclohexyl)benzene.
Molecular Properties
| Compound Name | 1-bromo-4-(4-pentylcyclohexyl)benzene |
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| PubChem CID | 3827903 |
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| Molecular Formula | C17H25Br |
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| Molecular Weight | 309.29 g/mol |
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| Exact Mass | 308.11 |
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| IUPAC Name | 1-bromo-4-(4-pentylcyclohexyl)benzene |
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| SMILES | CCCCCC1CCC(c2ccc(Br)cc2)CC1 |
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| InChI | InChI=1S/C17H25Br/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3 |
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| InChIKey | QUWHOIKFJBTGHZ-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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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 | 5 |
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| Heavy Atoms | 18 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 309.29 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-bromo-4-(4-pentylcyclohexyl)benzene (CID 3827903) is 1-bromo-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-bromo-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-bromo-4-(4-pentylcyclohexyl)benzene?
The InChIKey is QUWHOIKFJBTGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3.
What are the key properties of 1-bromo-4-(4-pentylcyclohexyl)benzene?
1-bromo-4-(4-pentylcyclohexyl)benzene has a molecular weight of 309.29 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 3827903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).