4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid

C17H26F8O5Si2 — CID 54501260

IUPAC4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
SMILESCCC(C(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C17H26F8O5Si2/c1-7-11(32(5,6)30-31(2,3)4)10(8-12(26)27)13(28)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h8,11,14H,7,9H2,1-6H3,(H,26,27)
InChIKeyYCOWCAXIJAPAJS-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.55
Rot. Bonds12

About 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid

4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid (PubChem CID 54501260) has the molecular formula C17H26F8O5Si2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid.

Molecular Properties

Compound Name4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
PubChem CID54501260
Molecular FormulaC17H26F8O5Si2
Molecular Weight518.55 g/mol
Exact Mass518.12
IUPAC Name4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
SMILESCCC(C(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C17H26F8O5Si2/c1-7-11(32(5,6)30-31(2,3)4)10(8-12(26)27)13(28)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h8,11,14H,7,9H2,1-6H3,(H,26,27)
InChIKeyYCOWCAXIJAPAJS-UHFFFAOYSA-N
XLogP5.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The IUPAC name of 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid (CID 54501260) is 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid.
What is the SMILES notation for 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The canonical SMILES for 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid is CCC(C(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The InChIKey is YCOWCAXIJAPAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F8O5Si2/c1-7-11(32(5,6)30-31(2,3)4)10(8-12(26)27)13(28)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h8,11,14H,7,9H2,1-6H3,(H,26,27).
What are the key properties of 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid has a molecular weight of 518.55 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid is sourced from PubChem (CID 54501260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).