1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate

C61H68O8 — CID 135224520

IUPAC1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate
SMILESC#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OC(C)CC(C)(C)OC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C61H68O8/c1-8-12-13-14-45-25-27-50(28-26-45)51-36-39-61(40-37-51,38-35-48-23-21-47(22-24-48)20-19-46-17-15-44(9-2)16-18-46)69-59(65)54-33-34-55(49(10-3)41-54)67-58(64)53-31-29-52(30-32-53)57(63)66-43(5)42-60(6,7)68-56(62)11-4/h2-3,11,15-18,21-24,33-34,41,43,45,50-53H,4,8,12-14,25-32,36-37,39-40,42H2,1,5-7H3
InChIKeyWGZQOHSJNQWLEP-UHFFFAOYSA-N
MW929.21 g/mol
LogP12.11
Rot. Bonds15

About 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate

1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate (PubChem CID 135224520) has the molecular formula C61H68O8 and a molecular weight of 929.21 g/mol. Its IUPAC name is 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate
PubChem CID135224520
Molecular FormulaC61H68O8
Molecular Weight929.21 g/mol
Exact Mass928.49
IUPAC Name1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate
SMILESC#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OC(C)CC(C)(C)OC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C61H68O8/c1-8-12-13-14-45-25-27-50(28-26-45)51-36-39-61(40-37-51,38-35-48-23-21-47(22-24-48)20-19-46-17-15-44(9-2)16-18-46)69-59(65)54-33-34-55(49(10-3)41-54)67-58(64)53-31-29-52(30-32-53)57(63)66-43(5)42-60(6,7)68-56(62)11-4/h2-3,11,15-18,21-24,33-34,41,43,45,50-53H,4,8,12-14,25-32,36-37,39-40,42H2,1,5-7H3
InChIKeyWGZQOHSJNQWLEP-UHFFFAOYSA-N
XLogP12.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.21
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 135223889
4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate
CID 121474288
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
4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 122413856
1-O-butyl 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] cyclohexane-1,4-dicarboxylate
CID 122413838
4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate
CID 135223895
4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate
CID 121480464
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
[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-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
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
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate (CID 135224520) is 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate is C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OC(C)CC(C)(C)OC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate?
The InChIKey is WGZQOHSJNQWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68O8/c1-8-12-13-14-45-25-27-50(28-26-45)51-36-39-61(40-37-51,38-35-48-23-21-47(22-24-48)20-19-46-17-15-44(9-2)16-18-46)69-59(65)54-33-34-55(49(10-3)41-54)67-58(64)53-31-29-52(30-32-53)57(63)66-43(5)42-60(6,7)68-56(62)11-4/h2-3,11,15-18,21-24,33-34,41,43,45,50-53H,4,8,12-14,25-32,36-37,39-40,42H2,1,5-7H3.
What are the key properties of 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate?
1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate has a molecular weight of 929.21 g/mol, XLogP of 12.11, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135224520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).