About 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid
4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid (PubChem CID 59010825) has the molecular formula C25H36N4O5
and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid.
Molecular Properties
| Compound Name | 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid |
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| PubChem CID | 59010825 |
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| Molecular Formula | C25H36N4O5 |
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| Molecular Weight | 472.59 g/mol |
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| Exact Mass | 472.27 |
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| IUPAC Name | 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid |
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| SMILES | CC(OCC1CC2CC1C1CCCC21)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O |
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| InChI | InChI=1S/C25H36N4O5/c1-16(33-13-18-11-17-12-21(18)20-6-4-5-19(17)20)34-23(32)8-10-25(3,15-27)29-28-24(2,14-26)9-7-22(30)31/h16-21H,4-13H2,1-3H3,(H,30,31)/b29-28+ |
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| InChIKey | RRVBNTIYQAOQAE-ZQHSETAFSA-N |
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| XLogP | 4.63 |
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| TPSA | 145.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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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 | 472.59 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid?
The IUPAC name of 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid (CID 59010825) is 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid.
What is the SMILES notation for 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid?
The canonical SMILES for 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid is CC(OCC1CC2CC1C1CCCC21)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid?
The InChIKey is RRVBNTIYQAOQAE-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-16(33-13-18-11-17-12-21(18)20-6-4-5-19(17)20)34-23(32)8-10-25(3,15-27)29-28-24(2,14-26)9-7-22(30)31/h16-21H,4-13H2,1-3H3,(H,30,31)/b29-28+.
What are the key properties of 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid?
4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid has a molecular weight of 472.59 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid is sourced from PubChem (CID 59010825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).