About 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135431849) has the molecular formula C24H33N3O6
and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one.
Molecular Properties
| Compound Name | 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one |
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| PubChem CID | 135431849 |
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| Molecular Formula | C24H33N3O6 |
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| Molecular Weight | 459.54 g/mol |
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| Exact Mass | 459.24 |
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| IUPAC Name | 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one |
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| SMILES | CC(=O)C(/C=N/C1CC(/N=C/C(C(C)=O)=C(C)O)CC(/N=C/C(C(C)=O)=C(C)O)C1)=C(C)O |
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| InChI | InChI=1S/C24H33N3O6/c1-13(28)22(14(2)29)10-25-19-7-20(26-11-23(15(3)30)16(4)31)9-21(8-19)27-12-24(17(5)32)18(6)33/h10-12,19-21,28,30,32H,7-9H2,1-6H3/b22-13?,23-15?,24-17?,25-10+,26-11+,27-12+ |
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| InChIKey | KTNHMNXNHGBUJO-MHENNOSKSA-N |
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| XLogP | 3.75 |
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| TPSA | 148.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.54 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 135431849) is 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/C1CC(/N=C/C(C(C)=O)=C(C)O)CC(/N=C/C(C(C)=O)=C(C)O)C1)=C(C)O.
What is the InChIKey of 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is KTNHMNXNHGBUJO-MHENNOSKSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-13(28)22(14(2)29)10-25-19-7-20(26-11-23(15(3)30)16(4)31)9-21(8-19)27-12-24(17(5)32)18(6)33/h10-12,19-21,28,30,32H,7-9H2,1-6H3/b22-13?,23-15?,24-17?,25-10+,26-11+,27-12+.
What are the key properties of 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 459.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis[(2-acetyl-3-hydroxybut-2-enylidene)amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135431849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).