2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid

C16H31F3O6Si3 — CID 54218123

IUPAC2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid
SMILESCCCC(C(=O)OCC(F)(F)F)=C(C(=O)O)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-9-10-12(15(22)23-11-16(17,18)19)13(14(20)21)28(8,24-26(2,3)4)25-27(5,6)7/h9-11H2,1-8H3,(H,20,21)
InChIKeyQAPXKSPETHYDRM-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.59
Rot. Bonds10

About 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid

2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid (PubChem CID 54218123) has the molecular formula C16H31F3O6Si3 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid.

Molecular Properties

Compound Name2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid
PubChem CID54218123
Molecular FormulaC16H31F3O6Si3
Molecular Weight460.67 g/mol
Exact Mass460.14
IUPAC Name2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid
SMILESCCCC(C(=O)OCC(F)(F)F)=C(C(=O)O)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C16H31F3O6Si3/c1-9-10-12(15(22)23-11-16(17,18)19)13(14(20)21)28(8,24-26(2,3)4)25-27(5,6)7/h9-11H2,1-8H3,(H,20,21)
InChIKeyQAPXKSPETHYDRM-UHFFFAOYSA-N
XLogP4.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid?
The IUPAC name of 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid (CID 54218123) is 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid.
What is the SMILES notation for 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid?
The canonical SMILES for 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid is CCCC(C(=O)OCC(F)(F)F)=C(C(=O)O)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid?
The InChIKey is QAPXKSPETHYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O6Si3/c1-9-10-12(15(22)23-11-16(17,18)19)13(14(20)21)28(8,24-26(2,3)4)25-27(5,6)7/h9-11H2,1-8H3,(H,20,21).
What are the key properties of 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid?
2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid has a molecular weight of 460.67 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid is sourced from PubChem (CID 54218123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).