4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate

C89H110O16 — CID 118047632

IUPAC4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(c4ccc(-c5ccc(-c6ccc(-c7cc(C(=O)OC8CCC(CCCCC)CC8)ccc7OC(=O)C7CCC(C(=O)OCCCCOC(=O)C=C)CC7)cc6)cc5)cc4)CCC(C4CCC(CCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C89H110O16/c1-5-9-11-17-62-20-47-77(48-21-62)103-87(96)75-44-51-80(104-86(95)73-38-34-71(35-39-73)84(93)101-59-15-14-57-99-82(91)8-4)79(60-75)69-30-28-66(29-31-69)64-24-26-65(27-25-64)67-40-45-76(46-41-67)89(54-52-68(53-55-89)63-22-18-61(16-6-2)19-23-63)105-88(97)74-42-49-78(50-43-74)102-85(94)72-36-32-70(33-37-72)83(92)100-58-13-10-12-56-98-81(90)7-3/h7-8,24-31,40-46,49-51,60-63,68,70-73,77H,3-6,9-23,32-39,47-48,52-59H2,1-2H3
InChIKeyMBRWQNXQOVCYCD-UHFFFAOYSA-N
MW1435.84 g/mol
LogP19.75
Rot. Bonds34

About 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate (PubChem CID 118047632) has the molecular formula C89H110O16 and a molecular weight of 1435.84 g/mol. Its IUPAC name is 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate
PubChem CID118047632
Molecular FormulaC89H110O16
Molecular Weight1435.84 g/mol
Exact Mass1434.78
IUPAC Name4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(c4ccc(-c5ccc(-c6ccc(-c7cc(C(=O)OC8CCC(CCCCC)CC8)ccc7OC(=O)C7CCC(C(=O)OCCCCOC(=O)C=C)CC7)cc6)cc5)cc4)CCC(C4CCC(CCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C89H110O16/c1-5-9-11-17-62-20-47-77(48-21-62)103-87(96)75-44-51-80(104-86(95)73-38-34-71(35-39-73)84(93)101-59-15-14-57-99-82(91)8-4)79(60-75)69-30-28-66(29-31-69)64-24-26-65(27-25-64)67-40-45-76(46-41-67)89(54-52-68(53-55-89)63-22-18-61(16-6-2)19-23-63)105-88(97)74-42-49-78(50-43-74)102-85(94)72-36-32-70(33-37-72)83(92)100-58-13-10-12-56-98-81(90)7-3/h7-8,24-31,40-46,49-51,60-63,68,70-73,77H,3-6,9-23,32-39,47-48,52-59H2,1-2H3
InChIKeyMBRWQNXQOVCYCD-UHFFFAOYSA-N
XLogP19.75
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.84
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 122413856
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[1-[4-[2-[1-[8-[1-[4-[1-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89196123
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157233960
[1-[2-[7-[1-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]-9H-fluoren-2-yl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89069490
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
CID 89069472
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate (CID 118047632) is 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C(=O)OC3(c4ccc(-c5ccc(-c6ccc(-c7cc(C(=O)OC8CCC(CCCCC)CC8)ccc7OC(=O)C7CCC(C(=O)OCCCCOC(=O)C=C)CC7)cc6)cc5)cc4)CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.
What is the InChIKey of 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is MBRWQNXQOVCYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H110O16/c1-5-9-11-17-62-20-47-77(48-21-62)103-87(96)75-44-51-80(104-86(95)73-38-34-71(35-39-73)84(93)101-59-15-14-57-99-82(91)8-4)79(60-75)69-30-28-66(29-31-69)64-24-26-65(27-25-64)67-40-45-76(46-41-67)89(54-52-68(53-55-89)63-22-18-61(16-6-2)19-23-63)105-88(97)74-42-49-78(50-43-74)102-85(94)72-36-32-70(33-37-72)83(92)100-58-13-10-12-56-98-81(90)7-3/h7-8,24-31,40-46,49-51,60-63,68,70-73,77H,3-6,9-23,32-39,47-48,52-59H2,1-2H3.
What are the key properties of 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate?
4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1435.84 g/mol, XLogP of 19.75, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118047632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).