4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate

C57H75NO16S2 — CID 123149324

About 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate

4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 123149324) has the molecular formula C57H75NO16S2 and a molecular weight of 1094.35 g/mol. Its IUPAC name is 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
• PubChem CID: 123149324
• Molecular Formula: C57H75NO16S2
• Molecular Weight: 1094.35 g/mol
• Exact Mass: 1093.45
• IUPAC Name: 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
• SMILES: [C-]#[N+]/C(C(=O)OCCOC(=O)C=C)=C1\Sc2c(OC(=O)C3CCC(C4CCC(COOCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOOCC=C)CC4)CC3)c2S1
• InChI: InChI=1S/C57H75NO16S2/c1-5-30-69-70-33-11-9-32-67-53(61)43-22-16-41(17-23-43)42-20-26-45(27-21-42)55(63)74-47-29-28-46(51-52(47)76-57(75-51)50(58-4)56(64)68-36-35-66-49(60)7-3)73-54(62)44-24-18-40(19-25-44)39-14-12-38(13-15-39)37-72-71-34-10-8-31-65-48(59)6-2/h5-7,28-29,38-45H,1-3,8-27,30-37H2/b57-50+
• InChIKey: VHXQVVFGDOOUDK-SOAZUVCBSA-N
• XLogP: 11.20
• TPSA: 199.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.35
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The IUPAC name of 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate (CID 123149324) is 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate is [C-]#[N+]/C(C(=O)OCCOC(=O)C=C)=C1\Sc2c(OC(=O)C3CCC(C4CCC(COOCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOOCC=C)CC4)CC3)c2S1.

What is the InChIKey of 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The InChIKey is VHXQVVFGDOOUDK-SOAZUVCBSA-N. The full InChI is InChI=1S/C57H75NO16S2/c1-5-30-69-70-33-11-9-32-67-53(61)43-22-16-41(17-23-43)42-20-26-45(27-21-42)55(63)74-47-29-28-46(51-52(47)76-57(75-51)50(58-4)56(64)68-36-35-66-49(60)7-3)73-54(62)44-24-18-40(19-25-44)39-14-12-38(13-15-39)37-72-71-34-10-8-31-65-48(59)6-2/h5-7,28-29,38-45H,1-3,8-27,30-37H2/b57-50+.

What are the key properties of 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 1094.35 g/mol, XLogP of 11.20, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123149324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).