(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid

C16H31F3O6Si3 — CID 173327170

IUPAC(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESCC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C16H31F3O6Si3/c1-9(2)14(3,4)16(27-25-26,24-28(5,6)7)11(13(22)23)10(12(20)21)8-15(17,18)19/h9H,8,27H2,1-7,26H3,(H,20,21)(H,22,23)/b11-10-
InChIKeyLQGUWKNFQKFMTF-KHPPLWFESA-N
MW460.67 g/mol
LogP2.02
Rot. Bonds10

About (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid

(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid (PubChem CID 173327170) has the molecular formula C16H31F3O6Si3 and a molecular weight of 460.67 g/mol. Its IUPAC name is (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
PubChem CID173327170
Molecular FormulaC16H31F3O6Si3
Molecular Weight460.67 g/mol
Exact Mass460.14
IUPAC Name(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESCC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C16H31F3O6Si3/c1-9(2)14(3,4)16(27-25-26,24-28(5,6)7)11(13(22)23)10(12(20)21)8-15(17,18)19/h9H,8,27H2,1-7,26H3,(H,20,21)(H,22,23)/b11-10-
InChIKeyLQGUWKNFQKFMTF-KHPPLWFESA-N
XLogP2.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid (CID 173327170) is (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid is CC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The InChIKey is LQGUWKNFQKFMTF-KHPPLWFESA-N. The full InChI is InChI=1S/C16H31F3O6Si3/c1-9(2)14(3,4)16(27-25-26,24-28(5,6)7)11(13(22)23)10(12(20)21)8-15(17,18)19/h9H,8,27H2,1-7,26H3,(H,20,21)(H,22,23)/b11-10-.
What are the key properties of (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
(Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid has a molecular weight of 460.67 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid is sourced from PubChem (CID 173327170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).