4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C67H76O26 — CID 134412904

IUPAC4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OC)cc6C(=O)OCCOC(=O)C=C)CC5)c(C(=O)OCCOC(=O)C=C)c4)CC3)cc2C(=O)OCCOCC)CC1
InChIInChI=1S/C67H76O26/c1-6-56(68)82-30-10-11-31-85-59(71)41-12-14-44(15-13-41)62(74)92-54-28-25-48(39-51(54)66(78)86-33-32-81-9-4)89-60(72)42-16-18-43(19-17-42)61(73)90-49-26-29-55(52(40-49)67(79)88-37-35-84-58(70)8-3)93-64(76)46-22-20-45(21-23-46)63(75)91-53-27-24-47(80-5)38-50(53)65(77)87-36-34-83-57(69)7-2/h6-8,24-29,38-46H,1-3,9-23,30-37H2,4-5H3
InChIKeyBWZXXWLXELGMPJ-UHFFFAOYSA-N
MW1297.32 g/mol
LogP8.06
Rot. Bonds33

About 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 134412904) has the molecular formula C67H76O26 and a molecular weight of 1297.32 g/mol. Its IUPAC name is 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
PubChem CID134412904
Molecular FormulaC67H76O26
Molecular Weight1297.32 g/mol
Exact Mass1296.46
IUPAC Name4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OC)cc6C(=O)OCCOC(=O)C=C)CC5)c(C(=O)OCCOC(=O)C=C)c4)CC3)cc2C(=O)OCCOCC)CC1
InChIInChI=1S/C67H76O26/c1-6-56(68)82-30-10-11-31-85-59(71)41-12-14-44(15-13-41)62(74)92-54-28-25-48(39-51(54)66(78)86-33-32-81-9-4)89-60(72)42-16-18-43(19-17-42)61(73)90-49-26-29-55(52(40-49)67(79)88-37-35-84-58(70)8-3)93-64(76)46-22-20-45(21-23-46)63(75)91-53-27-24-47(80-5)38-50(53)65(77)87-36-34-83-57(69)7-2/h6-8,24-29,38-46H,1-3,9-23,30-37H2,4-5H3
InChIKeyBWZXXWLXELGMPJ-UHFFFAOYSA-N
XLogP8.06
TPSA334.06 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.32
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

Analyze 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

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
4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 130281278
bis(4-O-[2-methoxycarbonyl-4-[4-[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate);4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 159245185
1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454171
1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
CID 166900708
1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene
CID 145152172
methane;4-O-[3-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 172949273
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134352399
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 134412904) is 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 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)Oc6ccc(OC)cc6C(=O)OCCOC(=O)C=C)CC5)c(C(=O)OCCOC(=O)C=C)c4)CC3)cc2C(=O)OCCOCC)CC1.
What is the InChIKey of 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is BWZXXWLXELGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76O26/c1-6-56(68)82-30-10-11-31-85-59(71)41-12-14-44(15-13-41)62(74)92-54-28-25-48(39-51(54)66(78)86-33-32-81-9-4)89-60(72)42-16-18-43(19-17-42)61(73)90-49-26-29-55(52(40-49)67(79)88-37-35-84-58(70)8-3)93-64(76)46-22-20-45(21-23-46)63(75)91-53-27-24-47(80-5)38-50(53)65(77)87-36-34-83-57(69)7-2/h6-8,24-29,38-46H,1-3,9-23,30-37H2,4-5H3.
What are the key properties of 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1297.32 g/mol, XLogP of 8.06, 33 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134412904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).