10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate

C60H72O10 — CID 139527186

IUPAC10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate
SMILESC=Cc1ccc(OC(=O)CCCCCCCCCCOc2ccc(C#CC(=O)Oc3ccc(OC(=O)C4CCC(OCCCCCCCCCCOC(=O)c5ccc(C=C)cc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C60H72O10/c1-3-47-22-29-50(30-23-47)59(63)67-46-20-16-12-8-7-11-15-19-45-66-53-37-31-51(32-38-53)60(64)70-56-41-39-55(40-42-56)69-58(62)43-28-49-26-33-52(34-27-49)65-44-18-14-10-6-5-9-13-17-21-57(61)68-54-35-24-48(4-2)25-36-54/h3-4,22-27,29-30,33-36,39-42,51,53H,1-2,5-21,31-32,37-38,44-46H2
InChIKeyRRMQHKKHXJOAET-UHFFFAOYSA-N
MW953.23 g/mol
LogP13.88
Rot. Bonds31

About 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate

10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate (PubChem CID 139527186) has the molecular formula C60H72O10 and a molecular weight of 953.23 g/mol. Its IUPAC name is 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate.

Molecular Properties

Compound Name10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate
PubChem CID139527186
Molecular FormulaC60H72O10
Molecular Weight953.23 g/mol
Exact Mass952.51
IUPAC Name10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate
SMILESC=Cc1ccc(OC(=O)CCCCCCCCCCOc2ccc(C#CC(=O)Oc3ccc(OC(=O)C4CCC(OCCCCCCCCCCOC(=O)c5ccc(C=C)cc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C60H72O10/c1-3-47-22-29-50(30-23-47)59(63)67-46-20-16-12-8-7-11-15-19-45-66-53-37-31-51(32-38-53)60(64)70-56-41-39-55(40-42-56)69-58(62)43-28-49-26-33-52(34-27-49)65-44-18-14-10-6-5-9-13-17-21-57(61)68-54-35-24-48(4-2)25-36-54/h3-4,22-27,29-30,33-36,39-42,51,53H,1-2,5-21,31-32,37-38,44-46H2
InChIKeyRRMQHKKHXJOAET-UHFFFAOYSA-N
XLogP13.88
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.23
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
bis(4-ethoxycarbonylphenyl) but-2-ynedioate;bis(4-heptoxycarbonylphenyl) but-2-enedioate;bis(4-heptoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-heptylphenyl) but-2-enedioate;bis(4-heptylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-hexoxyphenyl) but-2-enedioate;bis(4-methoxyphenyl) but-2-ynedioate;[4-(4-hexanoyloxybenzoyl)oxycyclohexyl] 4-hexanoyloxybenzoate;[4-(4-octanoyloxybenzoyl)oxycyclohexyl] 4-octanoyloxybenzoate
CID 158951272
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-[[4-(4-heptoxycyclohexanecarbonyl)oxyphenyl]methylideneamino]phenyl] 4-octoxybenzoate
CID 101027756
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
5-bromopentyl 4-ethenylbenzoate
CID 54019940
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-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate?
The IUPAC name of 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate (CID 139527186) is 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate.
What is the SMILES notation for 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate?
The canonical SMILES for 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate is C=Cc1ccc(OC(=O)CCCCCCCCCCOc2ccc(C#CC(=O)Oc3ccc(OC(=O)C4CCC(OCCCCCCCCCCOC(=O)c5ccc(C=C)cc5)CC4)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate?
The InChIKey is RRMQHKKHXJOAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72O10/c1-3-47-22-29-50(30-23-47)59(63)67-46-20-16-12-8-7-11-15-19-45-66-53-37-31-51(32-38-53)60(64)70-56-41-39-55(40-42-56)69-58(62)43-28-49-26-33-52(34-27-49)65-44-18-14-10-6-5-9-13-17-21-57(61)68-54-35-24-48(4-2)25-36-54/h3-4,22-27,29-30,33-36,39-42,51,53H,1-2,5-21,31-32,37-38,44-46H2.
What are the key properties of 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate?
10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate has a molecular weight of 953.23 g/mol, XLogP of 13.88, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[3-[4-[11-(4-ethenylphenoxy)-11-oxoundecoxy]phenyl]prop-2-ynoyloxy]phenoxy]carbonylcyclohexyl]oxydecyl 4-ethenylbenzoate is sourced from PubChem (CID 139527186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).