octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate

C57H120O14Si8 — CID 59434214

IUPACoctadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C57H120O14Si8/c1-16-17-18-19-20-21-22-23-24-25-26-27-29-32-35-38-41-59-57(58)40-37-34-31-28-30-33-36-39-42-72-60-73(43-50(2)3)63-76(46-53(8)9)65-74(61-72,44-51(4)5)67-78(48-55(12)13)68-75(62-72,45-52(6)7)66-77(64-73,47-54(10)11)70-79(69-76,71-78)49-56(14)15/h50-56H,16-49H2,1-15H3
InChIKeyVEUOJKBFPHCEEV-UHFFFAOYSA-N
MW1254.26 g/mol
LogP17.67
Rot. Bonds42

About octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate

octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate (PubChem CID 59434214) has the molecular formula C57H120O14Si8 and a molecular weight of 1254.26 g/mol. Its IUPAC name is octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate.

Molecular Properties

Compound Nameoctadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate
PubChem CID59434214
Molecular FormulaC57H120O14Si8
Molecular Weight1254.26 g/mol
Exact Mass1252.68
IUPAC Nameoctadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C57H120O14Si8/c1-16-17-18-19-20-21-22-23-24-25-26-27-29-32-35-38-41-59-57(58)40-37-34-31-28-30-33-36-39-42-72-60-73(43-50(2)3)63-76(46-53(8)9)65-74(61-72,44-51(4)5)67-78(48-55(12)13)68-75(62-72,45-52(6)7)66-77(64-73,47-54(10)11)70-79(69-76,71-78)49-56(14)15/h50-56H,16-49H2,1-15H3
InChIKeyVEUOJKBFPHCEEV-UHFFFAOYSA-N
XLogP17.67
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.26
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate with MolForge

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Related Compounds

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CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate?
The IUPAC name of octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate (CID 59434214) is octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate.
What is the SMILES notation for octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate?
The canonical SMILES for octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC[Si]12O[Si]3(CC(C)C)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1.
What is the InChIKey of octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate?
The InChIKey is VEUOJKBFPHCEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H120O14Si8/c1-16-17-18-19-20-21-22-23-24-25-26-27-29-32-35-38-41-59-57(58)40-37-34-31-28-30-33-36-39-42-72-60-73(43-50(2)3)63-76(46-53(8)9)65-74(61-72,44-51(4)5)67-78(48-55(12)13)68-75(62-72,45-52(6)7)66-77(64-73,47-54(10)11)70-79(69-76,71-78)49-56(14)15/h50-56H,16-49H2,1-15H3.
What are the key properties of octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate?
octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate has a molecular weight of 1254.26 g/mol, XLogP of 17.67, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 11-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]undecanoate is sourced from PubChem (CID 59434214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).