[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate

C57H72O8 — CID 140869849

IUPAC[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCC3CCC(CCC4OC(C)(C)OCC4CCCCCOc4ccc(-c5ccc(OC(=O)C(=C)C)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C57H72O8/c1-41(2)55(58)63-52-33-25-47(26-34-52)45-21-29-50(30-22-45)60-38-12-8-7-10-14-43-16-18-44(19-17-43)20-37-54-49(40-62-57(5,6)65-54)15-11-9-13-39-61-51-31-23-46(24-32-51)48-27-35-53(36-28-48)64-56(59)42(3)4/h21-36,43-44,49,54H,1,3,7-20,37-40H2,2,4-6H3
InChIKeyWVMBDIZPLVBJOC-UHFFFAOYSA-N
MW885.20 g/mol
LogP14.31
Rot. Bonds24

About [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 140869849) has the molecular formula C57H72O8 and a molecular weight of 885.20 g/mol. Its IUPAC name is [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID140869849
Molecular FormulaC57H72O8
Molecular Weight885.20 g/mol
Exact Mass884.52
IUPAC Name[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCC3CCC(CCC4OC(C)(C)OCC4CCCCCOc4ccc(-c5ccc(OC(=O)C(=C)C)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C57H72O8/c1-41(2)55(58)63-52-33-25-47(26-34-52)45-21-29-50(30-22-45)60-38-12-8-7-10-14-43-16-18-44(19-17-43)20-37-54-49(40-62-57(5,6)65-54)15-11-9-13-39-61-51-31-23-46(24-32-51)48-27-35-53(36-28-48)64-56(59)42(3)4/h21-36,43-44,49,54H,1,3,7-20,37-40H2,2,4-6H3
InChIKeyWVMBDIZPLVBJOC-UHFFFAOYSA-N
XLogP14.31
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.20
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 89417616
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
CID 91695344
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89349323
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
[4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 140888055
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 139316772
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 140869849) is [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCC3CCC(CCC4OC(C)(C)OCC4CCCCCOc4ccc(-c5ccc(OC(=O)C(=C)C)cc5)cc4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WVMBDIZPLVBJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72O8/c1-41(2)55(58)63-52-33-25-47(26-34-52)45-21-29-50(30-22-45)60-38-12-8-7-10-14-43-16-18-44(19-17-43)20-37-54-49(40-62-57(5,6)65-54)15-11-9-13-39-61-51-31-23-46(24-32-51)48-27-35-53(36-28-48)64-56(59)42(3)4/h21-36,43-44,49,54H,1,3,7-20,37-40H2,2,4-6H3.
What are the key properties of [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 885.20 g/mol, XLogP of 14.31, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140869849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).