1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate

C19H30F8O6Si2 — CID 19766558

IUPAC1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate
SMILESCCC(OC(C)OC(=O)/C=C/C(=O)OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C19H30F8O6Si2/c1-9-15(35(7,8)33-34(4,5)6)31-12(2)30-13(28)10-11-14(29)32-19(26,27)18(24,25)17(22,23)16(3,20)21/h10-12,15H,9H2,1-8H3/b11-10+
InChIKeyOPFOOIBTNQHNQS-ZHACJKMWSA-N
MW562.60 g/mol
LogP5.88
Rot. Bonds13

About 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate

1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate (PubChem CID 19766558) has the molecular formula C19H30F8O6Si2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate
PubChem CID19766558
Molecular FormulaC19H30F8O6Si2
Molecular Weight562.60 g/mol
Exact Mass562.15
IUPAC Name1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate
SMILESCCC(OC(C)OC(=O)/C=C/C(=O)OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C19H30F8O6Si2/c1-9-15(35(7,8)33-34(4,5)6)31-12(2)30-13(28)10-11-14(29)32-19(26,27)18(24,25)17(22,23)16(3,20)21/h10-12,15H,9H2,1-8H3/b11-10+
InChIKeyOPFOOIBTNQHNQS-ZHACJKMWSA-N
XLogP5.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate
CID 54530861
1-O-[1-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
CID 19766562
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
4-O-(1,2,2,3,3,4,5,5-octafluoropentyl) 1-O-[1-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
CID 173346817
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
1-O-[2-[dimethyl(trimethylsilyloxy)silyl]-2-propoxyethyl] 4-O-propan-2-yl but-2-enedioate
CID 173346870
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
CID 87773236
2-[1-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]ethyl prop-2-enoate
CID 88685432
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
CID 88614544
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate?
The IUPAC name of 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) is 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate is CCC(OC(C)OC(=O)/C=C/C(=O)OC(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate?
The InChIKey is OPFOOIBTNQHNQS-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H30F8O6Si2/c1-9-15(35(7,8)33-34(4,5)6)31-12(2)30-13(28)10-11-14(29)32-19(26,27)18(24,25)17(22,23)16(3,20)21/h10-12,15H,9H2,1-8H3/b11-10+.
What are the key properties of 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate?
1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate has a molecular weight of 562.60 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) (E)-but-2-enedioate is sourced from PubChem (CID 19766558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).