4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C70H84O24 — CID 170151395

About 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 170151395) has the molecular formula C70H84O24 and a molecular weight of 1309.42 g/mol. Its IUPAC name is 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 170151395
• Molecular Formula: C70H84O24
• Molecular Weight: 1309.42 g/mol
• Exact Mass: 1308.54
• IUPAC Name: 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc2)CC1
• InChI: InChI=1S/C70H84O24/c1-8-57(71)83-37-11-12-38-86-68(82)55-41-54(93-66(80)50-19-17-48(18-20-50)64(78)91-52-25-13-46(14-26-52)35-39-84-60(74)31-33-62(76)89-44-69(4,5)42-87-58(72)9-2)29-30-56(55)94-67(81)51-23-21-49(22-24-51)65(79)92-53-27-15-47(16-28-53)36-40-85-61(75)32-34-63(77)90-45-70(6,7)43-88-59(73)10-3/h8-10,13-16,25-30,41,48-51H,1-3,11-12,17-24,31-40,42-45H2,4-7H3
• InChIKey: LPOYDYTZZKJTTF-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 315.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.42
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 170151395) is 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc2)CC1.

What is the InChIKey of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is LPOYDYTZZKJTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84O24/c1-8-57(71)83-37-11-12-38-86-68(82)55-41-54(93-66(80)50-19-17-48(18-20-50)64(78)91-52-25-13-46(14-26-52)35-39-84-60(74)31-33-62(76)89-44-69(4,5)42-87-58(72)9-2)29-30-56(55)94-67(81)51-23-21-49(22-24-51)65(79)92-53-27-15-47(16-28-53)36-40-85-61(75)32-34-63(77)90-45-70(6,7)43-88-59(73)10-3/h8-10,13-16,25-30,41,48-51H,1-3,11-12,17-24,31-40,42-45H2,4-7H3.

What are the key properties of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1309.42 g/mol, XLogP of 9.32, 37 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 170151395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).