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

C19H34F8O7Si4 — CID 54530861

IUPAC4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=CC(=O)OC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H34F8O7Si4/c1-16(20,21)17(22,23)18(24,25)19(26,27)31-15(29)12-11-14(28)30-13-38(32-35(2,3)4,33-36(5,6)7)34-37(8,9)10/h11-12H,13H2,1-10H3
InChIKeyYWKPGEOEQQXRJV-UHFFFAOYSA-N
MW638.80 g/mol
LogP6.18
Rot. Bonds14

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

4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate (PubChem CID 54530861) has the molecular formula C19H34F8O7Si4 and a molecular weight of 638.80 g/mol. Its IUPAC name is 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate.

Molecular Properties

Compound Name4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate
PubChem CID54530861
Molecular FormulaC19H34F8O7Si4
Molecular Weight638.80 g/mol
Exact Mass638.13
IUPAC Name4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=CC(=O)OC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H34F8O7Si4/c1-16(20,21)17(22,23)18(24,25)19(26,27)31-15(29)12-11-14(28)30-13-38(32-35(2,3)4,33-36(5,6)7)34-37(8,9)10/h11-12H,13H2,1-10H3
InChIKeyYWKPGEOEQQXRJV-UHFFFAOYSA-N
XLogP6.18
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 56.18
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-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate
CID 19766558
4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate
CID 54167565
1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) but-2-enedioate
CID 173346718
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
tris(trimethylsilyloxy)silylmethyl 2,2-dimethylbutanoate
CID 20708550
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
CID 88614543
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
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-O-methyl 4-O-[3-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
CID 54485160
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid
CID 123525642

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate?
The IUPAC name of 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate (CID 54530861) is 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate.
What is the SMILES notation for 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate?
The canonical SMILES for 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=CC(=O)OC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate?
The InChIKey is YWKPGEOEQQXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F8O7Si4/c1-16(20,21)17(22,23)18(24,25)19(26,27)31-15(29)12-11-14(28)30-13-38(32-35(2,3)4,33-36(5,6)7)34-37(8,9)10/h11-12H,13H2,1-10H3.
What are the key properties of 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate?
4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate has a molecular weight of 638.80 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate is sourced from PubChem (CID 54530861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).