4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C58H68O20 — CID 167339413

About 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 167339413) has the molecular formula C58H68O20 and a molecular weight of 1085.16 g/mol. Its IUPAC name is 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 167339413
• Molecular Formula: C58H68O20
• Molecular Weight: 1085.16 g/mol
• Exact Mass: 1084.43
• IUPAC Name: 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)c(C(=O)OC(=C)C)c4)CC3)cc2C(=O)OC(=C)C)CC1
• InChI: InChI=1S/C58H68O20/c1-7-49(59)69-29-9-11-31-71-51(61)37-13-17-41(18-14-37)55(65)77-47-27-25-43(33-45(47)57(67)73-35(3)4)75-53(63)39-21-23-40(24-22-39)54(64)76-44-26-28-48(46(34-44)58(68)74-36(5)6)78-56(66)42-19-15-38(16-20-42)52(62)72-32-12-10-30-70-50(60)8-2/h7-8,25-28,33-34,37-42H,1-3,5,9-24,29-32H2,4,6H3
• InChIKey: JDWFHOVSJNLBGO-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.16
LogP ≤ 5	8.91
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 167339413) is 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)c(C(=O)OC(=C)C)c4)CC3)cc2C(=O)OC(=C)C)CC1.

What is the InChIKey of 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is JDWFHOVSJNLBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68O20/c1-7-49(59)69-29-9-11-31-71-51(61)37-13-17-41(18-14-37)55(65)77-47-27-25-43(33-45(47)57(67)73-35(3)4)75-53(63)39-21-23-40(24-22-39)54(64)76-44-26-28-48(46(34-44)58(68)74-36(5)6)78-56(66)42-19-15-38(16-20-42)52(62)72-32-12-10-30-70-50(60)8-2/h7-8,25-28,33-34,37-42H,1-3,5,9-24,29-32H2,4,6H3.

What are the key properties of 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1085.16 g/mol, XLogP of 8.91, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 167339413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).