(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid

C16H31F3O6Si3 — CID 154423431

IUPAC(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid
SMILESCC(C)(C/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O)C(C)(C)[SiH2]O[SiH2]O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-14(2,15(3,4)26-24-27-25-28(5,6)7)8-10(12(20)21)11(13(22)23)9-16(17,18)19/h8-9,26-27H2,1-7H3,(H,20,21)(H,22,23)/b11-10+
InChIKeyDQQRZOLBEWVKDN-ZHACJKMWSA-N
MW460.67 g/mol
LogP2.97
Rot. Bonds11

About (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid

(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid (PubChem CID 154423431) has the molecular formula C16H31F3O6Si3 and a molecular weight of 460.67 g/mol. Its IUPAC name is (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid
PubChem CID154423431
Molecular FormulaC16H31F3O6Si3
Molecular Weight460.67 g/mol
Exact Mass460.14
IUPAC Name(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid
SMILESCC(C)(C/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O)C(C)(C)[SiH2]O[SiH2]O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-14(2,15(3,4)26-24-27-25-28(5,6)7)8-10(12(20)21)11(13(22)23)9-16(17,18)19/h8-9,26-27H2,1-7H3,(H,20,21)(H,22,23)/b11-10+
InChIKeyDQQRZOLBEWVKDN-ZHACJKMWSA-N
XLogP2.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid (CID 154423431) is (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid is CC(C)(C/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O)C(C)(C)[SiH2]O[SiH2]O[Si](C)(C)C.
What is the InChIKey of (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid?
The InChIKey is DQQRZOLBEWVKDN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H31F3O6Si3/c1-14(2,15(3,4)26-24-27-25-28(5,6)7)8-10(12(20)21)11(13(22)23)9-16(17,18)19/h8-9,26-27H2,1-7H3,(H,20,21)(H,22,23)/b11-10+.
What are the key properties of (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid?
(E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid has a molecular weight of 460.67 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2,2-trifluoroethyl)-3-(2,2,3-trimethyl-3-trimethylsilyloxysilyloxysilylbutyl)but-2-enedioic acid is sourced from PubChem (CID 154423431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).