4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C59H68O20 — CID 140912147

About 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 140912147) has the molecular formula C59H68O20 and a molecular weight of 1097.17 g/mol. Its IUPAC name is 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 140912147
• Molecular Formula: C59H68O20
• Molecular Weight: 1097.17 g/mol
• Exact Mass: 1096.43
• IUPAC Name: 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OCC(C)OC(=O)C=C)cc5)CC4)c(C)c3)CC2)cc1
• InChI: InChI=1S/C59H68O20/c1-6-50(60)72-35-39(5)75-55(65)29-28-53(63)71-33-31-41-10-22-46(23-11-41)76-56(66)42-12-14-44(15-13-42)58(68)78-48-24-25-49(37(3)34-48)79-59(69)45-18-16-43(17-19-45)57(67)77-47-20-8-40(9-21-47)30-32-70-52(62)26-27-54(64)73-36-38(4)74-51(61)7-2/h6-11,20-25,34,38-39,42-45H,1-2,12-19,26-33,35-36H2,3-5H3
• InChIKey: WADYJUKDVWLSPU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.17
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 140912147) is 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OCC(C)OC(=O)C=C)cc5)CC4)c(C)c3)CC2)cc1.

What is the InChIKey of 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is WADYJUKDVWLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68O20/c1-6-50(60)72-35-39(5)75-55(65)29-28-53(63)71-33-31-41-10-22-46(23-11-41)76-56(66)42-12-14-44(15-13-42)58(68)78-48-24-25-49(37(3)34-48)79-59(69)45-18-16-43(17-19-45)57(67)77-47-20-8-40(9-21-47)30-32-70-52(62)26-27-54(64)73-36-38(4)74-51(61)7-2/h6-11,20-25,34,38-39,42-45H,1-2,12-19,26-33,35-36H2,3-5H3.

What are the key properties of 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1097.17 g/mol, XLogP of 7.68, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 140912147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).