About 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane
1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane (PubChem CID 141313638) has the molecular formula C32H57F
and a molecular weight of 460.81 g/mol. Its IUPAC name is 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane.
Molecular Properties
| Compound Name | 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane |
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| PubChem CID | 141313638 |
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| Molecular Formula | C32H57F |
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| Molecular Weight | 460.81 g/mol |
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| Exact Mass | 460.44 |
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| IUPAC Name | 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane |
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| SMILES | C=CCC(F)(C1CC1C=CCC)C1(C(C)(C)C)C(CCC)(CCCC)C1(CC(C)C)C(C)C |
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| InChI | InChI=1S/C32H57F/c1-12-16-18-26-22-27(26)31(33,20-15-4)32(28(9,10)11)29(19-14-3,21-17-13-2)30(32,25(7)8)23-24(5)6/h15-16,18,24-27H,4,12-14,17,19-23H2,1-3,5-11H3 |
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| InChIKey | XGTOZGBSEDJFPN-UHFFFAOYSA-N |
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| XLogP | 10.58 |
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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 | 14 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.81 |
| LogP ≤ 5 | 10.58 |
| 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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Analyze 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane?
The IUPAC name of 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane (CID 141313638) is 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane.
What is the SMILES notation for 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane?
The canonical SMILES for 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane is C=CCC(F)(C1CC1C=CCC)C1(C(C)(C)C)C(CCC)(CCCC)C1(CC(C)C)C(C)C.
What is the InChIKey of 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane?
The InChIKey is XGTOZGBSEDJFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57F/c1-12-16-18-26-22-27(26)31(33,20-15-4)32(28(9,10)11)29(19-14-3,21-17-13-2)30(32,25(7)8)23-24(5)6/h15-16,18,24-27H,4,12-14,17,19-23H2,1-3,5-11H3.
What are the key properties of 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane?
1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane has a molecular weight of 460.81 g/mol, XLogP of 10.58, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-but-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane is sourced from PubChem (CID 141313638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).