2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate

C32H34O3Si — CID 156654620

IUPAC2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O3Si/c1-4-32(2,3)31(33)35-25-24-34-26-20-22-30(23-21-26)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23H,4,24-25H2,1-3H3
InChIKeyMDADGSAZTBUMPJ-UHFFFAOYSA-N
MW494.71 g/mol
LogP4.42
Rot. Bonds10

About 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate

2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 156654620) has the molecular formula C32H34O3Si and a molecular weight of 494.71 g/mol. Its IUPAC name is 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
PubChem CID156654620
Molecular FormulaC32H34O3Si
Molecular Weight494.71 g/mol
Exact Mass494.23
IUPAC Name2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34O3Si/c1-4-32(2,3)31(33)35-25-24-34-26-20-22-30(23-21-26)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23H,4,24-25H2,1-3H3
InChIKeyMDADGSAZTBUMPJ-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-(4-triphenylgermylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-triphenylgermylphenoxy)ethyl 2-methylbutanoate;2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-triphenylsilylphenoxy)ethyl 2-methylbutanoate;2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate;2-(4-tritylphenoxy)ethyl 2-methylbutanoate
CID 162095544
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
3-triphenylsilyloxysilylpropyl 2,2-dimethylbutanoate
CID 123185629
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031

Frequently Asked Questions

What is the IUPAC name of 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate (CID 156654620) is 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is MDADGSAZTBUMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3Si/c1-4-32(2,3)31(33)35-25-24-34-26-20-22-30(23-21-26)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23H,4,24-25H2,1-3H3.
What are the key properties of 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate?
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 494.71 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 156654620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).