(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid

C21H24O4Si — CID 174721555

IUPAC(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O4Si/c1-16(15-19(22)23)20(24)25-26(21(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,22,23)/b16-15+
InChIKeyJKWUWBPPGDYUKT-FOCLMDBBSA-N
MW368.51 g/mol
LogP3.12
Rot. Bonds5

About (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid

(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 174721555) has the molecular formula C21H24O4Si and a molecular weight of 368.51 g/mol. Its IUPAC name is (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID174721555
Molecular FormulaC21H24O4Si
Molecular Weight368.51 g/mol
Exact Mass368.14
IUPAC Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24O4Si/c1-16(15-19(22)23)20(24)25-26(21(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,22,23)/b16-15+
InChIKeyJKWUWBPPGDYUKT-FOCLMDBBSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[tert-butyl(diphenyl)silyl]oxy-4-oxobut-2-enoic acid
CID 162310940
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
[tert-butyl(diphenyl)silyl] 2-methylprop-2-enoate;tri(propan-2-yl)silyl prop-2-enoate
CID 174976118
tert-butyl-diphenyl-trimethylsilyloxysilane
CID 3876189
[tert-butyl(diphenyl)silyl] butanoate
CID 91802630
2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid
CID 70442473
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
[dimethyl(phenyl)silyl] (E)-2-methylbut-2-enoate
CID 70446918
tert-butyl-(1-methoxyethenoxy)-diphenylsilane
CID 10662951
bis[tert-butyl(diphenyl)silyl] 2-hydroxybutanedioate
CID 139812746
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
[tert-butyl(diphenyl)silyl] pent-4-ynoate
CID 101226817

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid (CID 174721555) is (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is JKWUWBPPGDYUKT-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H24O4Si/c1-16(15-19(22)23)20(24)25-26(21(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,1-4H3,(H,22,23)/b16-15+.
What are the key properties of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 174721555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).