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

C18H37F3O7Si4 — CID 123452817

IUPAC2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCC(C)(C)CC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H37F3O7Si4/c1-17(2,3)11-13(14(16(24)25)12(15(22)23)10-18(19,20)21)32(26-29,27-30(4,5)6)28-31(7,8)9/h13H,10-11H2,1-9,29H3,(H,22,23)(H,24,25)
InChIKeyBJTIMQQHEHUDCH-UHFFFAOYSA-N
MW534.83 g/mol
LogP4.15
Rot. Bonds11

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

2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (PubChem CID 123452817) has the molecular formula C18H37F3O7Si4 and a molecular weight of 534.83 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
PubChem CID123452817
Molecular FormulaC18H37F3O7Si4
Molecular Weight534.83 g/mol
Exact Mass534.16
IUPAC Name2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid
SMILESCC(C)(C)CC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H37F3O7Si4/c1-17(2,3)11-13(14(16(24)25)12(15(22)23)10-18(19,20)21)32(26-29,27-30(4,5)6)28-31(7,8)9/h13H,10-11H2,1-9,29H3,(H,22,23)(H,24,25)
InChIKeyBJTIMQQHEHUDCH-UHFFFAOYSA-N
XLogP4.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.83
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The IUPAC name of 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid (CID 123452817) is 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid.
What is the SMILES notation for 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The canonical SMILES for 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is CC(C)(C)CC(C(C(=O)O)=C(CC(F)(F)F)C(=O)O)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
The InChIKey is BJTIMQQHEHUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F3O7Si4/c1-17(2,3)11-13(14(16(24)25)12(15(22)23)10-18(19,20)21)32(26-29,27-30(4,5)6)28-31(7,8)9/h13H,10-11H2,1-9,29H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid?
2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid has a molecular weight of 534.83 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-1-[silyloxy-bis(trimethylsilyloxy)silyl]butyl]-3-(2,2,2-trifluoroethyl)but-2-enedioic acid is sourced from PubChem (CID 123452817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).