About 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane (PubChem CID 173445748) has the molecular formula C23H39Cl
and a molecular weight of 351.02 g/mol. Its IUPAC name is 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane |
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| PubChem CID | 173445748 |
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| Molecular Formula | C23H39Cl |
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| Molecular Weight | 351.02 g/mol |
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| Exact Mass | 350.27 |
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| IUPAC Name | 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane |
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| SMILES | CC1(C)C2CCC(C2)C1CCCCC(Cl)C1C2CCC(C2)C1(C)C |
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| InChI | InChI=1S/C23H39Cl/c1-22(2)17-11-9-15(13-17)19(22)7-5-6-8-20(24)21-16-10-12-18(14-16)23(21,3)4/h15-21H,5-14H2,1-4H3 |
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| InChIKey | GDHXTWBLEIWBDY-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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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 | 6 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 351.02 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane (CID 173445748) is 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC(C2)C1CCCCC(Cl)C1C2CCC(C2)C1(C)C.
What is the InChIKey of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The InChIKey is GDHXTWBLEIWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39Cl/c1-22(2)17-11-9-15(13-17)19(22)7-5-6-8-20(24)21-16-10-12-18(14-16)23(21,3)4/h15-21H,5-14H2,1-4H3.
What are the key properties of 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane?
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane has a molecular weight of 351.02 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 173445748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).