tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane

C39H53F17O3Si — CID 11564219

IUPACtert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane
SMILESC[C@@H](C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53F17O3Si/c1-25(13-10-15-26(2)23-59-60(8,9)31(5,6)7)14-11-16-27(3)28(4)58-24-29-17-19-30(20-18-29)57-22-12-21-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h10-11,13,16-20,25-28H,12,14-15,21-24H2,1-9H3/b13-10+,16-11+/t25-,26+,27-,28-/m1/s1
InChIKeyBBNOPZYEGXICLO-HUSIYETPSA-N
MW920.90 g/mol
LogP14.58
Rot. Bonds24

About tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane

tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane (PubChem CID 11564219) has the molecular formula C39H53F17O3Si and a molecular weight of 920.90 g/mol. Its IUPAC name is tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane
PubChem CID11564219
Molecular FormulaC39H53F17O3Si
Molecular Weight920.90 g/mol
Exact Mass920.35
IUPAC Nametert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane
SMILESC[C@@H](C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53F17O3Si/c1-25(13-10-15-26(2)23-59-60(8,9)31(5,6)7)14-11-16-27(3)28(4)58-24-29-17-19-30(20-18-29)57-22-12-21-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h10-11,13,16-20,25-28H,12,14-15,21-24H2,1-9H3/b13-10+,16-11+/t25-,26+,27-,28-/m1/s1
InChIKeyBBNOPZYEGXICLO-HUSIYETPSA-N
XLogP14.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.90
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane (CID 11564219) is tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane is C[C@@H](C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane?
The InChIKey is BBNOPZYEGXICLO-HUSIYETPSA-N. The full InChI is InChI=1S/C39H53F17O3Si/c1-25(13-10-15-26(2)23-59-60(8,9)31(5,6)7)14-11-16-27(3)28(4)58-24-29-17-19-30(20-18-29)57-22-12-21-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h10-11,13,16-20,25-28H,12,14-15,21-24H2,1-9H3/b13-10+,16-11+/t25-,26+,27-,28-/m1/s1.
What are the key properties of tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane?
tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane has a molecular weight of 920.90 g/mol, XLogP of 14.58, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane is sourced from PubChem (CID 11564219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).