4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

C109H128O31 — CID 169077986

About 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 169077986) has the molecular formula C109H128O31 and a molecular weight of 1934.19 g/mol. Its IUPAC name is 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 169077986
• Molecular Formula: C109H128O31
• Molecular Weight: 1934.19 g/mol
• Exact Mass: 1932.84
• IUPAC Name: 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)CCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OCCc6ccc(OC(=O)C7CCC(C(=O)Oc8ccc(OC(=O)C9CCC(C(=O)Oc%10ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc%10)CC9)c(C)c8C)CC7)cc6)cc5)CC4)c(C)c3C)CC2)cc1
• InChI: InChI=1S/C109H128O31/c1-11-84(110)55-60-108(7,8)65-131-98(116)53-51-96(114)128-63-58-74-17-41-87(42-18-74)135-102(120)78-25-33-82(34-26-78)106(124)139-91-47-45-89(68(3)70(91)5)137-104(122)80-29-21-76(22-30-80)100(118)133-85-37-13-72(14-38-85)56-61-126-94(112)49-50-95(113)127-62-57-73-15-39-86(40-16-73)134-101(119)77-23-31-81(32-24-77)105(123)138-90-46-48-92(71(6)69(90)4)140-107(125)83-35-27-79(28-36-83)103(121)136-88-43-19-75(20-44-88)59-64-129-97(115)52-54-99(117)132-67-109(9,10)66-130-93(111)12-2/h11-20,37-48,76-83H,1-2,21-36,49-67H2,3-10H3
• InChIKey: QWEDSDVYXBSBGU-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 411.57 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.19
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 169077986) is 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)CCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OCCc6ccc(OC(=O)C7CCC(C(=O)Oc8ccc(OC(=O)C9CCC(C(=O)Oc%10ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc%10)CC9)c(C)c8C)CC7)cc6)cc5)CC4)c(C)c3C)CC2)cc1.

What is the InChIKey of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is QWEDSDVYXBSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H128O31/c1-11-84(110)55-60-108(7,8)65-131-98(116)53-51-96(114)128-63-58-74-17-41-87(42-18-74)135-102(120)78-25-33-82(34-26-78)106(124)139-91-47-45-89(68(3)70(91)5)137-104(122)80-29-21-76(22-30-80)100(118)133-85-37-13-72(14-38-85)56-61-126-94(112)49-50-95(113)127-62-57-73-15-39-86(40-16-73)134-101(119)77-23-31-81(32-24-77)105(123)138-90-46-48-92(71(6)69(90)4)140-107(125)83-35-27-79(28-36-83)103(121)136-88-43-19-75(20-44-88)59-64-129-97(115)52-54-99(117)132-67-109(9,10)66-130-93(111)12-2/h11-20,37-48,76-83H,1-2,21-36,49-67H2,3-10H3.

What are the key properties of 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1934.19 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 169077986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).