4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate

C21H38F8O7Si4 — CID 173346817

IUPAC4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
SMILESCCC(OC(=O)C=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)F)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H38F8O7Si4/c1-11-16(40(34-37(2,3)4,35-38(5,6)7)36-39(8,9)10)32-14(30)12-13-15(31)33-19(25)21(28,29)20(26,27)17(22)18(23)24/h12-13,16-19H,11H2,1-10H3
InChIKeyQNUBVYJSGKBUCU-UHFFFAOYSA-N
MW666.86 g/mol
LogP6.61
Rot. Bonds16

About 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate

4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate (PubChem CID 173346817) has the molecular formula C21H38F8O7Si4 and a molecular weight of 666.86 g/mol. Its IUPAC name is 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate.

Molecular Properties

Compound Name4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
PubChem CID173346817
Molecular FormulaC21H38F8O7Si4
Molecular Weight666.86 g/mol
Exact Mass666.16
IUPAC Name4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
SMILESCCC(OC(=O)C=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)F)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H38F8O7Si4/c1-11-16(40(34-37(2,3)4,35-38(5,6)7)36-39(8,9)10)32-14(30)12-13-15(31)33-19(25)21(28,29)20(26,27)17(22)18(23)24/h12-13,16-19H,11H2,1-10H3
InChIKeyQNUBVYJSGKBUCU-UHFFFAOYSA-N
XLogP6.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-[1-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
CID 19766562
1-tris[[dimethyl(trimethylsilyl)silyl]oxy]silylpropyl (E)-but-2-enoate
CID 176899209
1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate
CID 19766558
1-tris[[ethenyl(dimethyl)silyl]oxy]silylpropyl prop-2-enoate
CID 87532765
1,2,2,3,3,4,5,5-octafluoropentyl N-ethenylcarbamate
CID 87085834
1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
CID 135341747
1-tris(trimethylsilyloxy)silylpropyl N-ethyl-N-(2-methylprop-2-enoxy)carbamate
CID 87342818
1-O-[2-[dimethyl(trimethylsilyloxy)silyl]-2-propoxyethyl] 4-O-propan-2-yl but-2-enedioate
CID 173346870
1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) but-2-enedioate
CID 173346718
bis(1-silylpropyl) (E)-but-2-enedioate
CID 173179150
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
1-tri(propan-2-yloxy)silylpropyl prop-2-enoate
CID 87405020

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate?
The IUPAC name of 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate (CID 173346817) is 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate.
What is the SMILES notation for 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate?
The canonical SMILES for 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate is CCC(OC(=O)C=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)F)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate?
The InChIKey is QNUBVYJSGKBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F8O7Si4/c1-11-16(40(34-37(2,3)4,35-38(5,6)7)36-39(8,9)10)32-14(30)12-13-15(31)33-19(25)21(28,29)20(26,27)17(22)18(23)24/h12-13,16-19H,11H2,1-10H3.
What are the key properties of 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate?
4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate has a molecular weight of 666.86 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate is sourced from PubChem (CID 173346817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).