1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate

C64H102O10Si4 — CID 142648621

IUPAC1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
SMILESC=CC(=O)OCCCC[Si](C)(C)O[Si](C)(C)C(CCCCCCCCCC)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCCCCCC)[Si](C)(C)O[Si](C)(C)CCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C64H102O10Si4/c1-13-17-19-21-23-25-27-29-35-61(77(9,10)73-75(5,6)51-33-31-49-69-59(65)15-3)71-63(67)57-45-41-55(42-46-57)53-37-39-54(40-38-53)56-43-47-58(48-44-56)64(68)72-62(36-30-28-26-24-22-20-18-14-2)78(11,12)74-76(7,8)52-34-32-50-70-60(66)16-4/h15-16,37-48,61-62H,3-4,13-14,17-36,49-52H2,1-2,5-12H3
InChIKeyIKTFWSFDHGUCFW-UHFFFAOYSA-N
MW1143.85 g/mol
LogP18.08
Rot. Bonds42

About 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate

1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate (PubChem CID 142648621) has the molecular formula C64H102O10Si4 and a molecular weight of 1143.85 g/mol. Its IUPAC name is 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate.

Molecular Properties

Compound Name1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
PubChem CID142648621
Molecular FormulaC64H102O10Si4
Molecular Weight1143.85 g/mol
Exact Mass1142.66
IUPAC Name1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
SMILESC=CC(=O)OCCCC[Si](C)(C)O[Si](C)(C)C(CCCCCCCCCC)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCCCCCC)[Si](C)(C)O[Si](C)(C)CCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C64H102O10Si4/c1-13-17-19-21-23-25-27-29-35-61(77(9,10)73-75(5,6)51-33-31-49-69-59(65)15-3)71-63(67)57-45-41-55(42-46-57)53-37-39-54(40-38-53)56-43-47-58(48-44-56)64(68)72-62(36-30-28-26-24-22-20-18-14-2)78(11,12)74-76(7,8)52-34-32-50-70-60(66)16-4/h15-16,37-48,61-62H,3-4,13-14,17-36,49-52H2,1-2,5-12H3
InChIKeyIKTFWSFDHGUCFW-UHFFFAOYSA-N
XLogP18.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.85
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate with MolForge

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Related Compounds

11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate
CID 20733997
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021
6-[[[dimethyl(6-prop-2-enoyloxyhexyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]hexyl prop-2-enoate
CID 89309257
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate?
The IUPAC name of 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate (CID 142648621) is 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate.
What is the SMILES notation for 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate?
The canonical SMILES for 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate is C=CC(=O)OCCCC[Si](C)(C)O[Si](C)(C)C(CCCCCCCCCC)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OC(CCCCCCCCCC)[Si](C)(C)O[Si](C)(C)CCCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate?
The InChIKey is IKTFWSFDHGUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H102O10Si4/c1-13-17-19-21-23-25-27-29-35-61(77(9,10)73-75(5,6)51-33-31-49-69-59(65)15-3)71-63(67)57-45-41-55(42-46-57)53-37-39-54(40-38-53)56-43-47-58(48-44-56)64(68)72-62(36-30-28-26-24-22-20-18-14-2)78(11,12)74-76(7,8)52-34-32-50-70-60(66)16-4/h15-16,37-48,61-62H,3-4,13-14,17-36,49-52H2,1-2,5-12H3.
What are the key properties of 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate?
1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate has a molecular weight of 1143.85 g/mol, XLogP of 18.08, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecyl 4-[4-[4-[1-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxycarbonyl]phenyl]phenyl]benzoate is sourced from PubChem (CID 142648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).