About 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene
9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene (PubChem CID 130371092) has the molecular formula C31H45NO
and a molecular weight of 447.71 g/mol. Its IUPAC name is 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene.
Molecular Properties
| Compound Name | 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene |
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| PubChem CID | 130371092 |
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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 | 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene |
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| SMILES | C=C/C=C\C1=C(C)CC2(CCN(C(=C)c3ccc(CC(C)C)c(C)c3)CC2)CC1OC(C)C |
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| InChI | InChI=1S/C31H45NO/c1-9-10-11-29-25(7)20-31(21-30(29)33-23(4)5)14-16-32(17-15-31)26(8)28-13-12-27(18-22(2)3)24(6)19-28/h9-13,19,22-23,30H,1,8,14-18,20-21H2,2-7H3/b11-10- |
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| InChIKey | VVNQAIIVAQSDBI-KHPPLWFESA-N |
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| XLogP | 7.89 |
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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 | 7.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene?
The IUPAC name of 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene (CID 130371092) is 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene.
What is the SMILES notation for 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene?
The canonical SMILES for 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene is C=C/C=C\C1=C(C)CC2(CCN(C(=C)c3ccc(CC(C)C)c(C)c3)CC2)CC1OC(C)C.
What is the InChIKey of 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene?
The InChIKey is VVNQAIIVAQSDBI-KHPPLWFESA-N. The full InChI is InChI=1S/C31H45NO/c1-9-10-11-29-25(7)20-31(21-30(29)33-23(4)5)14-16-32(17-15-31)26(8)28-13-12-27(18-22(2)3)24(6)19-28/h9-13,19,22-23,30H,1,8,14-18,20-21H2,2-7H3/b11-10-.
What are the key properties of 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene?
9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene has a molecular weight of 447.71 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene is sourced from PubChem (CID 130371092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).