2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid

C19H40F6O7Si6 — CID 123489007

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[SiH2]C(CCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)([SiH2]O[Si](C)(C)C)[SiH2]O[Si](C)(C)C
InChIInChI=1S/C19H40F6O7Si6/c1-36(2,3)30-33-17(34-31-37(4,5)6,35-32-38(7,8)9)11-10-12(15(26)27)13(16(28)29)14(18(20,21)22)19(23,24)25/h14H,10-11,33-35H2,1-9H3,(H,26,27)(H,28,29)
InChIKeyUMAAUGFMNQAVPV-UHFFFAOYSA-N
MW663.03 g/mol
LogP3.85
Rot. Bonds15

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid (PubChem CID 123489007) has the molecular formula C19H40F6O7Si6 and a molecular weight of 663.03 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid
PubChem CID123489007
Molecular FormulaC19H40F6O7Si6
Molecular Weight663.03 g/mol
Exact Mass662.13
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[SiH2]C(CCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)([SiH2]O[Si](C)(C)C)[SiH2]O[Si](C)(C)C
InChIInChI=1S/C19H40F6O7Si6/c1-36(2,3)30-33-17(34-31-37(4,5)6,35-32-38(7,8)9)11-10-12(15(26)27)13(16(28)29)14(18(20,21)22)19(23,24)25/h14H,10-11,33-35H2,1-9H3,(H,26,27)(H,28,29)
InChIKeyUMAAUGFMNQAVPV-UHFFFAOYSA-N
XLogP3.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.03
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid (CID 123489007) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid is C[Si](C)(C)O[SiH2]C(CCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)([SiH2]O[Si](C)(C)C)[SiH2]O[Si](C)(C)C.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid?
The InChIKey is UMAAUGFMNQAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40F6O7Si6/c1-36(2,3)30-33-17(34-31-37(4,5)6,35-32-38(7,8)9)11-10-12(15(26)27)13(16(28)29)14(18(20,21)22)19(23,24)25/h14H,10-11,33-35H2,1-9H3,(H,26,27)(H,28,29).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid has a molecular weight of 663.03 g/mol, XLogP of 3.85, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid is sourced from PubChem (CID 123489007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).