[4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

C59H58O18 — CID 159523350

About [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

[4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 159523350) has the molecular formula C59H58O18 and a molecular weight of 1055.10 g/mol. Its IUPAC name is [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 159523350
• Molecular Formula: C59H58O18
• Molecular Weight: 1055.10 g/mol
• Exact Mass: 1054.36
• IUPAC Name: [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCCC(=O)Oc4ccc(OOCC5CCC(C(=O)Oc6ccc(OCOC(=O)C=C)cc6)CC5)c5ccccc45)c4ccccc34)CC2)cc1
• InChI: InChI=1S/C59H58O18/c1-3-55(60)67-37-65-43-21-25-45(26-22-43)72-58(63)41-17-13-40(14-18-41)36-71-77-54-31-29-51(47-9-5-7-11-49(47)54)73-57(62)33-34-69-76-53-32-30-52(48-10-6-8-12-50(48)53)74-59(64)42-19-15-39(16-20-42)35-70-75-46-27-23-44(24-28-46)66-38-68-56(61)4-2/h3-12,21-32,39-42H,1-2,13-20,33-38H2
• InChIKey: RSMMOFYIIZOJNO-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 205.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.10
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 159523350) is [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CC(=O)OCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCCC(=O)Oc4ccc(OOCC5CCC(C(=O)Oc6ccc(OCOC(=O)C=C)cc6)CC5)c5ccccc45)c4ccccc34)CC2)cc1.

What is the InChIKey of [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is RSMMOFYIIZOJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58O18/c1-3-55(60)67-37-65-43-21-25-45(26-22-43)72-58(63)41-17-13-40(14-18-41)36-71-77-54-31-29-51(47-9-5-7-11-49(47)54)73-57(62)33-34-69-76-53-32-30-52(48-10-6-8-12-50(48)53)74-59(64)42-19-15-39(16-20-42)35-70-75-46-27-23-44(24-28-46)66-38-68-56(61)4-2/h3-12,21-32,39-42H,1-2,13-20,33-38H2.

What are the key properties of [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

[4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1055.10 g/mol, XLogP of 10.87, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-oxo-3-[4-[[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexyl]methylperoxy]naphthalen-1-yl]oxypropyl]peroxynaphthalen-1-yl] 4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159523350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).