2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

C14H25F3O5Si2 — CID 54093076

IUPAC2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C14H25F3O5Si2/c1-7-10(24(5,6)22-23(2,3)4)11(13(20)21)9(12(18)19)8-14(15,16)17/h10H,7-8H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyMVFLHKPEPHTQER-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.24
Rot. Bonds8

About 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid

2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (PubChem CID 54093076) has the molecular formula C14H25F3O5Si2 and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
PubChem CID54093076
Molecular FormulaC14H25F3O5Si2
Molecular Weight386.52 g/mol
Exact Mass386.12
IUPAC Name2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C14H25F3O5Si2/c1-7-10(24(5,6)22-23(2,3)4)11(13(20)21)9(12(18)19)8-14(15,16)17/h10H,7-8H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyMVFLHKPEPHTQER-UHFFFAOYSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The IUPAC name of 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (CID 54093076) is 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.
What is the SMILES notation for 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The canonical SMILES for 2-[1-[dimethyl(trimethylsilyloxy)silyl]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](C)(C)O[Si](C)(C)C.
What is the InChIKey of 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The InChIKey is MVFLHKPEPHTQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O5Si2/c1-7-10(24(5,6)22-23(2,3)4)11(13(20)21)9(12(18)19)8-14(15,16)17/h10H,7-8H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid has a molecular weight of 386.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[dimethyl(trimethylsilyloxy)silyl]propyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is sourced from PubChem (CID 54093076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).