[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane

C39H72F6O3Si3 — CID 140514877

IUPAC[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(/C=C\CC(C)(C)CCC/C=C/C=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H72F6O3Si3/c1-16-51(17-2,18-3)48-37(38(40,41)42,39(43,44)45)27-23-26-36(10,11)25-22-20-19-21-24-31-28-32(46-49(12,13)34(4,5)6)30-33(29-31)47-50(14,15)35(7,8)9/h19,21,23-24,27,32-33H,16-18,20,22,25-26,28-30H2,1-15H3/b21-19+,27-23-/t32-,33-/m1/s1
InChIKeyBXYRHHCZHFXGDE-IHFCUREPSA-N
MW787.25 g/mol
LogP14.46
Rot. Bonds17

About [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane

[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane (PubChem CID 140514877) has the molecular formula C39H72F6O3Si3 and a molecular weight of 787.25 g/mol. Its IUPAC name is [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane
PubChem CID140514877
Molecular FormulaC39H72F6O3Si3
Molecular Weight787.25 g/mol
Exact Mass786.47
IUPAC Name[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(/C=C\CC(C)(C)CCC/C=C/C=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H72F6O3Si3/c1-16-51(17-2,18-3)48-37(38(40,41)42,39(43,44)45)27-23-26-36(10,11)25-22-20-19-21-24-31-28-32(46-49(12,13)34(4,5)6)30-33(29-31)47-50(14,15)35(7,8)9/h19,21,23-24,27,32-33H,16-18,20,22,25-26,28-30H2,1-15H3/b21-19+,27-23-/t32-,33-/m1/s1
InChIKeyBXYRHHCZHFXGDE-IHFCUREPSA-N
XLogP14.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.25
LogP ≤ 514.46
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane?
The IUPAC name of [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane (CID 140514877) is [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane?
The canonical SMILES for [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(/C=C\CC(C)(C)CCC/C=C/C=C1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane?
The InChIKey is BXYRHHCZHFXGDE-IHFCUREPSA-N. The full InChI is InChI=1S/C39H72F6O3Si3/c1-16-51(17-2,18-3)48-37(38(40,41)42,39(43,44)45)27-23-26-36(10,11)25-22-20-19-21-24-31-28-32(46-49(12,13)34(4,5)6)30-33(29-31)47-50(14,15)35(7,8)9/h19,21,23-24,27,32-33H,16-18,20,22,25-26,28-30H2,1-15H3/b21-19+,27-23-/t32-,33-/m1/s1.
What are the key properties of [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane?
[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane has a molecular weight of 787.25 g/mol, XLogP of 14.46, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane is sourced from PubChem (CID 140514877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).