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

C19H35F3O6Si3 — CID 67709997

IUPAC2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-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(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C19H35F3O6Si3/c1-9-14(15(17(25)26)13(16(23)24)12-19(20,21)22)31(28-29(4,5)6)11-10-18(2,3)27-30(31,7)8/h14H,9-12H2,1-8H3,(H,23,24)(H,25,26)
InChIKeyOZOBVRXDMSGLFV-UHFFFAOYSA-N
MW500.74 g/mol
LogP5.46
Rot. Bonds8

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

2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (PubChem CID 67709997) has the molecular formula C19H35F3O6Si3 and a molecular weight of 500.74 g/mol. Its IUPAC name is 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
PubChem CID67709997
Molecular FormulaC19H35F3O6Si3
Molecular Weight500.74 g/mol
Exact Mass500.17
IUPAC Name2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-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(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C19H35F3O6Si3/c1-9-14(15(17(25)26)13(16(23)24)12-19(20,21)22)31(28-29(4,5)6)11-10-18(2,3)27-30(31,7)8/h14H,9-12H2,1-8H3,(H,23,24)(H,25,26)
InChIKeyOZOBVRXDMSGLFV-UHFFFAOYSA-N
XLogP5.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 55.46
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 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The IUPAC name of 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (CID 67709997) is 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.
What is the SMILES notation for 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The canonical SMILES for 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-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(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C.
What is the InChIKey of 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The InChIKey is OZOBVRXDMSGLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O6Si3/c1-9-14(15(17(25)26)13(16(23)24)12-19(20,21)22)31(28-29(4,5)6)11-10-18(2,3)27-30(31,7)8/h14H,9-12H2,1-8H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid has a molecular weight of 500.74 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is sourced from PubChem (CID 67709997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).