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

C46H62N3O10Zn- — CID 59502872

IUPAC4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
SMILESC=C(CCc1[n-]c(/C(C)=C2\N=C(CCCC(=O)O)C(OC(=O)C3C(C)CC(C)CC3C)=C2C)c(C)c1OC(=O)C1C(C)CC(C)CC1C)OO.O=C(O)c1ccccn1.[Zn]
InChIInChI=1S/C40H58N2O8.C6H5NO2.Zn/c1-20-16-22(3)33(23(4)17-20)39(45)48-37-28(9)35(41-30(37)12-11-13-32(43)44)27(8)36-29(10)38(31(42-36)15-14-26(7)50-47)49-40(46)34-24(5)18-21(2)19-25(34)6;8-6(9)5-3-1-2-4-7-5;/h20-25,33-34H,7,11-19H2,1-6,8-10H3,(H3,41,42,43,44,47);1-4H,(H,8,9);/p-1
InChIKeyNYFGIHAPOWFPKU-UHFFFAOYSA-M
MW882.40 g/mol
LogP9.47
Rot. Bonds14

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

4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc (PubChem CID 59502872) 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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc.

Molecular Properties

Compound Name4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
PubChem CID59502872
Molecular FormulaC46H62N3O10Zn-
Molecular Weight882.40 g/mol
Exact Mass880.37
IUPAC Name4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
SMILESC=C(CCc1[n-]c(/C(C)=C2\N=C(CCCC(=O)O)C(OC(=O)C3C(C)CC(C)CC3C)=C2C)c(C)c1OC(=O)C1C(C)CC(C)CC1C)OO.O=C(O)c1ccccn1.[Zn]
InChIInChI=1S/C40H58N2O8.C6H5NO2.Zn/c1-20-16-22(3)33(23(4)17-20)39(45)48-37-28(9)35(41-30(37)12-11-13-32(43)44)27(8)36-29(10)38(31(42-36)15-14-26(7)50-47)49-40(46)34-24(5)18-21(2)19-25(34)6;8-6(9)5-3-1-2-4-7-5;/h20-25,33-34H,7,11-19H2,1-6,8-10H3,(H3,41,42,43,44,47);1-4H,(H,8,9);/p-1
InChIKeyNYFGIHAPOWFPKU-UHFFFAOYSA-M
XLogP9.47
TPSA196.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.40
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc with MolForge

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Related Compounds

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2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-[(3-methoxycarbonylphenyl)methoxy]pyridine-2-carboxylic acid
CID 57824257
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
4-[1-[(2-Methylphenyl)methoxy]indolizine-3-carbonyl]benzoic acid
CID 69707947
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid
CID 139845637
CID 140904761
CID 140904761
propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
CID 142170865
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CID 142503608
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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc (CID 59502872) is 4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc is C=C(CCc1[n-]c(/C(C)=C2\N=C(CCCC(=O)O)C(OC(=O)C3C(C)CC(C)CC3C)=C2C)c(C)c1OC(=O)C1C(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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?
The InChIKey is NYFGIHAPOWFPKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H58N2O8.C6H5NO2.Zn/c1-20-16-22(3)33(23(4)17-20)39(45)48-37-28(9)35(41-30(37)12-11-13-32(43)44)27(8)36-29(10)38(31(42-36)15-14-26(7)50-47)49-40(46)34-24(5)18-21(2)19-25(34)6;8-6(9)5-3-1-2-4-7-5;/h20-25,33-34H,7,11-19H2,1-6,8-10H3,(H3,41,42,43,44,47);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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc?
4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc has a molecular weight of 882.40 g/mol, XLogP of 9.47, 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-trimethylcyclohexanecarbonyl)oxypyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexanecarbonyl)oxypyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc is sourced from PubChem (CID 59502872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).