About (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane
(9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane (PubChem CID 130371325) has the molecular formula C31H45NO
and a molecular weight of 447.71 g/mol. Its IUPAC name is (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane.
Molecular Properties
| Compound Name | (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane |
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| PubChem CID | 130371325 |
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| Molecular Formula | C31H45NO |
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| Molecular Weight | 447.71 g/mol |
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| Exact Mass | 447.35 |
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| IUPAC Name | (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane |
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| SMILES | C=C1CC2(CCN(C(=C)c3ccc(CC(C)C)c(CC)c3)CC2)CC(OCC)/C1=C/C=C\C |
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| InChI | InChI=1S/C31H45NO/c1-8-11-12-29-24(6)21-31(22-30(29)33-10-3)15-17-32(18-16-31)25(7)27-13-14-28(19-23(4)5)26(9-2)20-27/h8,11-14,20,23,30H,6-7,9-10,15-19,21-22H2,1-5H3/b11-8-,29-12+ |
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| InChIKey | HAIZEMZSNSAGGW-IOZTVYJRSA-N |
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| XLogP | 7.76 |
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| TPSA | 12.47 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.71 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Analyze (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane with MolForge
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Frequently Asked Questions
What is the IUPAC name of (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane?
The IUPAC name of (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane (CID 130371325) is (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane.
What is the SMILES notation for (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane?
The canonical SMILES for (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane is C=C1CC2(CCN(C(=C)c3ccc(CC(C)C)c(CC)c3)CC2)CC(OCC)/C1=C/C=C\C.
What is the InChIKey of (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane?
The InChIKey is HAIZEMZSNSAGGW-IOZTVYJRSA-N. The full InChI is InChI=1S/C31H45NO/c1-8-11-12-29-24(6)21-31(22-30(29)33-10-3)15-17-32(18-16-31)25(7)27-13-14-28(19-23(4)5)26(9-2)20-27/h8,11-14,20,23,30H,6-7,9-10,15-19,21-22H2,1-5H3/b11-8-,29-12+.
What are the key properties of (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane?
(9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane has a molecular weight of 447.71 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane is sourced from PubChem (CID 130371325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).