(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane

C16H16F20O3Si — CID 20586803

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane
SMILESCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)(OC)OC
InChIInChI=1S/C16H16F20O3Si/c1-7(17,16(34,35)36)9(20,21)11(24,25)13(28,29)15(32,33)14(30,31)12(26,27)10(22,23)8(18,19)5-6-40(37-2,38-3)39-4/h5-6H2,1-4H3
InChIKeyJBSJESPAWOJLHD-UHFFFAOYSA-N
MW664.35 g/mol
LogP7.63
Rot. Bonds14

About (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane (PubChem CID 20586803) has the molecular formula C16H16F20O3Si and a molecular weight of 664.35 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane
PubChem CID20586803
Molecular FormulaC16H16F20O3Si
Molecular Weight664.35 g/mol
Exact Mass664.05
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane
SMILESCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)(OC)OC
InChIInChI=1S/C16H16F20O3Si/c1-7(17,16(34,35)36)9(20,21)11(24,25)13(28,29)15(32,33)14(30,31)12(26,27)10(22,23)8(18,19)5-6-40(37-2,38-3)39-4/h5-6H2,1-4H3
InChIKeyJBSJESPAWOJLHD-UHFFFAOYSA-N
XLogP7.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.35
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane (CID 20586803) is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane is CO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F)(OC)OC.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane?
The InChIKey is JBSJESPAWOJLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F20O3Si/c1-7(17,16(34,35)36)9(20,21)11(24,25)13(28,29)15(32,33)14(30,31)12(26,27)10(22,23)8(18,19)5-6-40(37-2,38-3)39-4/h5-6H2,1-4H3.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane?
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane has a molecular weight of 664.35 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-methyldodecyl)-trimethoxysilane is sourced from PubChem (CID 20586803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).