4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid

C19H36F6O7Si4 — CID 123525642

IUPAC4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid
SMILESCC(C)(C)CC(OC(=O)C=CC(=O)O)(C(C(F)(F)F)C(F)(F)F)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-16(2,3)12-17(29-14(28)11-10-13(26)27,15(18(20,21)22)19(23,24)25)36(30-33,31-34(4,5)6)32-35(7,8)9/h10-11,15H,12H2,1-9,33H3,(H,26,27)
InChIKeyGYAYIQONWIRXAZ-UHFFFAOYSA-N
MW602.82 g/mol
LogP4.56
Rot. Bonds11

About 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid

4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid (PubChem CID 123525642) has the molecular formula C19H36F6O7Si4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid
PubChem CID123525642
Molecular FormulaC19H36F6O7Si4
Molecular Weight602.82 g/mol
Exact Mass602.14
IUPAC Name4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid
SMILESCC(C)(C)CC(OC(=O)C=CC(=O)O)(C(C(F)(F)F)C(F)(F)F)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-16(2,3)12-17(29-14(28)11-10-13(26)27,15(18(20,21)22)19(23,24)25)36(30-33,31-34(4,5)6)32-35(7,8)9/h10-11,15H,12H2,1-9,33H3,(H,26,27)
InChIKeyGYAYIQONWIRXAZ-UHFFFAOYSA-N
XLogP4.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 54.56
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'}

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Related Compounds

(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785
4-O-(1,1,2,2,3,3,4,4-octafluoropentyl) 1-O-[tris(trimethylsilyloxy)silylmethyl] but-2-enedioate
CID 54530861
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid
CID 54139346
(E)-4-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565413
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
4-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methyldecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173354710
1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) but-2-enedioate
CID 173346718

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid (CID 123525642) is 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid is CC(C)(C)CC(OC(=O)C=CC(=O)O)(C(C(F)(F)F)C(F)(F)F)[Si](O[SiH3])(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid?
The InChIKey is GYAYIQONWIRXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F6O7Si4/c1-16(2,3)12-17(29-14(28)11-10-13(26)27,15(18(20,21)22)19(23,24)25)36(30-33,31-34(4,5)6)32-35(7,8)9/h10-11,15H,12H2,1-9,33H3,(H,26,27).
What are the key properties of 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid?
4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid has a molecular weight of 602.82 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1,1,1-trifluoro-5,5-dimethyl-3-[silyloxy-bis(trimethylsilyloxy)silyl]-2-(trifluoromethyl)hexan-3-yl]oxybut-2-enoic acid is sourced from PubChem (CID 123525642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).