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

C17H26F8O5Si2 — CID 154218266

IUPAC6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
SMILESC[Si](C)(C)O[Si](C)(C)CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H26F8O5Si2/c1-31(2,3)30-32(4,5)8-6-7-11(9-12(26)27)13(28)29-10-15(20,21)17(24,25)16(22,23)14(18)19/h9,14H,6-8,10H2,1-5H3,(H,26,27)
InChIKeyJWMNNKMWNYOPEA-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.55
Rot. Bonds13

About 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid

6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid (PubChem CID 154218266) has the molecular formula C17H26F8O5Si2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid.

Molecular Properties

Compound Name6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
PubChem CID154218266
Molecular FormulaC17H26F8O5Si2
Molecular Weight518.55 g/mol
Exact Mass518.12
IUPAC Name6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
SMILESC[Si](C)(C)O[Si](C)(C)CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H26F8O5Si2/c1-31(2,3)30-32(4,5)8-6-7-11(9-12(26)27)13(28)29-10-15(20,21)17(24,25)16(22,23)14(18)19/h9,14H,6-8,10H2,1-5H3,(H,26,27)
InChIKeyJWMNNKMWNYOPEA-UHFFFAOYSA-N
XLogP5.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
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 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The IUPAC name of 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid (CID 154218266) is 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid.
What is the SMILES notation for 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The canonical SMILES for 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid is C[Si](C)(C)O[Si](C)(C)CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
The InChIKey is JWMNNKMWNYOPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F8O5Si2/c1-31(2,3)30-32(4,5)8-6-7-11(9-12(26)27)13(28)29-10-15(20,21)17(24,25)16(22,23)14(18)19/h9,14H,6-8,10H2,1-5H3,(H,26,27).
What are the key properties of 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid?
6-[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, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid is sourced from PubChem (CID 154218266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).