2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

C16H31F3O6Si3 — CID 54064383

IUPAC2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(CC(F)(F)F)C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-26(2,3)24-28(7,25-27(4,5)6)10-8-9-12(14(20)21)13(15(22)23)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21)(H,22,23)
InChIKeyMBXOMNZWQMKUIU-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.96
Rot. Bonds11

About 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (PubChem CID 54064383) has the molecular formula C16H31F3O6Si3 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
PubChem CID54064383
Molecular FormulaC16H31F3O6Si3
Molecular Weight460.67 g/mol
Exact Mass460.14
IUPAC Name2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(CC(F)(F)F)C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-26(2,3)24-28(7,25-27(4,5)6)10-8-9-12(14(20)21)13(15(22)23)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21)(H,22,23)
InChIKeyMBXOMNZWQMKUIU-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
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-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The IUPAC name of 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (CID 54064383) is 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.
What is the SMILES notation for 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The canonical SMILES for 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is C[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(CC(F)(F)F)C(=O)O)O[Si](C)(C)C.
What is the InChIKey of 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The InChIKey is MBXOMNZWQMKUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O6Si3/c1-26(2,3)24-28(7,25-27(4,5)6)10-8-9-12(14(20)21)13(15(22)23)11-16(17,18)19/h8-11H2,1-7H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid has a molecular weight of 460.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is sourced from PubChem (CID 54064383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).