3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

C21H38F8O7Si4 — CID 54033881

IUPAC3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H38F8O7Si4/c1-37(2,3)34-40(35-38(4,5)6,36-39(7,8)9)12-10-11-15(13-16(30)31)17(32)33-14-19(24,25)21(28,29)20(26,27)18(22)23/h13,18H,10-12,14H2,1-9H3,(H,30,31)
InChIKeyLHOCYRDZFFGGGH-UHFFFAOYSA-N
MW666.86 g/mol
LogP6.99
Rot. Bonds17

About 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (PubChem CID 54033881) has the molecular formula C21H38F8O7Si4 and a molecular weight of 666.86 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
PubChem CID54033881
Molecular FormulaC21H38F8O7Si4
Molecular Weight666.86 g/mol
Exact Mass666.16
IUPAC Name3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H38F8O7Si4/c1-37(2,3)34-40(35-38(4,5)6,36-39(7,8)9)12-10-11-15(13-16(30)31)17(32)33-14-19(24,25)21(28,29)20(26,27)18(22)23/h13,18H,10-12,14H2,1-9H3,(H,30,31)
InChIKeyLHOCYRDZFFGGGH-UHFFFAOYSA-N
XLogP6.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (CID 54033881) is 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is C[Si](C)(C)O[Si](CCCC(=CC(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The InChIKey is LHOCYRDZFFGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F8O7Si4/c1-37(2,3)34-40(35-38(4,5)6,36-39(7,8)9)12-10-11-15(13-16(30)31)17(32)33-14-19(24,25)21(28,29)20(26,27)18(22)23/h13,18H,10-12,14H2,1-9H3,(H,30,31).
What are the key properties of 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid has a molecular weight of 666.86 g/mol, XLogP of 6.99, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is sourced from PubChem (CID 54033881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).