About [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone
[3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone (PubChem CID 90733042) has the molecular formula C33H43F3O2
and a molecular weight of 528.70 g/mol. Its IUPAC name is [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone.
Molecular Properties
| Compound Name | [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone |
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| PubChem CID | 90733042 |
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| Molecular Formula | C33H43F3O2 |
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| Molecular Weight | 528.70 g/mol |
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| Exact Mass | 528.32 |
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| IUPAC Name | [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone |
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| SMILES | CCc1ccc(C(F)(F)F)cc1CC1=CC2CC(C(=O)C3(C)CCC(C=CC4CCOCC4CC)C3)C2C1 |
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| InChI | InChI=1S/C33H43F3O2/c1-4-23-8-9-28(33(34,35)36)17-26(23)14-22-15-27-18-30(29(27)16-22)31(37)32(3)12-10-21(19-32)6-7-25-11-13-38-20-24(25)5-2/h6-9,15,17,21,24-25,27,29-30H,4-5,10-14,16,18-20H2,1-3H3 |
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| InChIKey | HUNIRECVGKPPAN-UHFFFAOYSA-N |
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| XLogP | 8.39 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.70 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone?
The IUPAC name of [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone (CID 90733042) is [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone.
What is the SMILES notation for [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone?
The canonical SMILES for [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone is CCc1ccc(C(F)(F)F)cc1CC1=CC2CC(C(=O)C3(C)CCC(C=CC4CCOCC4CC)C3)C2C1.
What is the InChIKey of [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone?
The InChIKey is HUNIRECVGKPPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3O2/c1-4-23-8-9-28(33(34,35)36)17-26(23)14-22-15-27-18-30(29(27)16-22)31(37)32(3)12-10-21(19-32)6-7-25-11-13-38-20-24(25)5-2/h6-9,15,17,21,24-25,27,29-30H,4-5,10-14,16,18-20H2,1-3H3.
What are the key properties of [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone?
[3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone has a molecular weight of 528.70 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-ethyloxan-4-yl)ethenyl]-1-methylcyclopentyl]-[3-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-6-bicyclo[3.2.0]hept-2-enyl]methanone is sourced from PubChem (CID 90733042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).