4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc

C46H62N3O10Zn- — CID 59480086

About 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc

4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc (PubChem CID 59480086) has the molecular formula C46H62N3O10Zn- and a molecular weight of 882.40 g/mol. Its IUPAC name is 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
• PubChem CID: 59480086
• Molecular Formula: C46H62N3O10Zn-
• Molecular Weight: 882.40 g/mol
• Exact Mass: 880.37
• IUPAC Name: 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
• SMILES: C=C(CCc1[n-]c(/C(C)=C2\N=C(CCCC(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c(C)c1C(=O)OC1C(C)CC(C)CC1C)OO.O=C(O)c1ccccn1.[Zn]
• InChI: InChI=1S/C40H58N2O8.C6H5NO2.Zn/c1-20-16-22(3)37(23(4)17-20)48-39(45)33-27(8)35(41-30(33)12-11-13-32(43)44)29(10)36-28(9)34(31(42-36)15-14-26(7)50-47)40(46)49-38-24(5)18-21(2)19-25(38)6;8-6(9)5-3-1-2-4-7-5;/h20-25,37-38H,7,11-19H2,1-6,8-10H3,(H3,41,42,43,44,45,46,47);1-4H,(H,8,9);/p-1
• InChIKey: PLMKITGJBAYAMI-UHFFFAOYSA-M
• XLogP: 9.26
• TPSA: 196.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.40
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?

The IUPAC name of 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc (CID 59480086) is 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc.

What is the SMILES notation for 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?

The canonical SMILES for 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc is C=C(CCc1[n-]c(/C(C)=C2\N=C(CCCC(=O)O)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c(C)c1C(=O)OC1C(C)CC(C)CC1C)OO.O=C(O)c1ccccn1.[Zn].

What is the InChIKey of 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?

The InChIKey is PLMKITGJBAYAMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H58N2O8.C6H5NO2.Zn/c1-20-16-22(3)37(23(4)17-20)48-39(45)33-27(8)35(41-30(33)12-11-13-32(43)44)29(10)36-28(9)34(31(42-36)15-14-26(7)50-47)40(46)49-38-24(5)18-21(2)19-25(38)6;8-6(9)5-3-1-2-4-7-5;/h20-25,37-38H,7,11-19H2,1-6,8-10H3,(H3,41,42,43,44,45,46,47);1-4H,(H,8,9);/p-1.

What are the key properties of 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?

4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc has a molecular weight of 882.40 g/mol, XLogP of 9.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc is sourced from PubChem (CID 59480086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).