2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid

C19H36F6O7Si4 — CID 91568808

IUPAC2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C=C(C(=O)O)C(F)(C(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-29-15(26)13-14(16(27)28)18(22,17(20)21)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,27,28)
InChIKeyVYEMDSZCTRQVTE-UHFFFAOYSA-N
MW602.82 g/mol
LogP5.96
Rot. Bonds14

About 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid

2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid (PubChem CID 91568808) has the molecular formula C19H36F6O7Si4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
PubChem CID91568808
Molecular FormulaC19H36F6O7Si4
Molecular Weight602.82 g/mol
Exact Mass602.14
IUPAC Name2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C=C(C(=O)O)C(F)(C(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-29-15(26)13-14(16(27)28)18(22,17(20)21)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,27,28)
InChIKeyVYEMDSZCTRQVTE-UHFFFAOYSA-N
XLogP5.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The IUPAC name of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid (CID 91568808) is 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid.
What is the SMILES notation for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The canonical SMILES for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid is C[Si](C)(C)O[Si](CCCOC(=O)C=C(C(=O)O)C(F)(C(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
The InChIKey is VYEMDSZCTRQVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-29-15(26)13-14(16(27)28)18(22,17(20)21)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,27,28).
What are the key properties of 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid?
2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid has a molecular weight of 602.82 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3-hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid is sourced from PubChem (CID 91568808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).