2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

C17H29F3O5Si2 — CID 67710007

IUPAC2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C17H29F3O5Si2/c1-7-12(27(6)9-8-16(2,3)25-26(27,4)5)13(15(23)24)11(14(21)22)10-17(18,19)20/h12H,7-10H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyGNRIGFVWSZWHLF-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.75
Rot. Bonds6

About 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (PubChem CID 67710007) has the molecular formula C17H29F3O5Si2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
PubChem CID67710007
Molecular FormulaC17H29F3O5Si2
Molecular Weight426.58 g/mol
Exact Mass426.15
IUPAC Name2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C17H29F3O5Si2/c1-7-12(27(6)9-8-16(2,3)25-26(27,4)5)13(15(23)24)11(14(21)22)10-17(18,19)20/h12H,7-10H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyGNRIGFVWSZWHLF-UHFFFAOYSA-N
XLogP4.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2,2-Trifluoroethyl)-3-[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
CID 53708249
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
CID 53962598
2-[3-[Methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 54064383
2-[1-[Dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 54093076
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
CID 57081241
2-[1-(2,2,6,6-Tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 67709997
(Z)-2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 88376319
(E)-2-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 88376323
(Z)-2-(2,2,2-trifluoroethyl)-3-[1-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
CID 88376327
(E)-2-(2,2,2-trifluoroethyl)-3-[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioic acid
CID 88376330
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-[3,3,3-tris(trimethylsilyloxysilyl)propyl]but-2-enedioic acid
CID 123489007
2-[3-[Dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 154148592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The IUPAC name of 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (CID 67710007) is 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.
What is the SMILES notation for 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The canonical SMILES for 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is CCC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si]1(C)CCC(C)(C)O[Si]1(C)C.
What is the InChIKey of 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The InChIKey is GNRIGFVWSZWHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O5Si2/c1-7-12(27(6)9-8-16(2,3)25-26(27,4)5)13(15(23)24)11(14(21)22)10-17(18,19)20/h12H,7-10H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid has a molecular weight of 426.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is sourced from PubChem (CID 67710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).