propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate

C28H54O5Si3 — CID 91742551

IUPACpropyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate
SMILESCCCOC(=O)c1cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H54O5Si3/c1-17-18-30-25(29)21-19-22(31-34(11,12)26(2,3)4)24(33-36(15,16)28(8,9)10)23(20-21)32-35(13,14)27(5,6)7/h19-20H,17-18H2,1-16H3
InChIKeyZIWFBRWAUNTIBM-UHFFFAOYSA-N
MW554.99 g/mol
LogP9.41
Rot. Bonds9

About propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate

propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate (PubChem CID 91742551) has the molecular formula C28H54O5Si3 and a molecular weight of 554.99 g/mol. Its IUPAC name is propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate.

Molecular Properties

Compound Namepropyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate
PubChem CID91742551
Molecular FormulaC28H54O5Si3
Molecular Weight554.99 g/mol
Exact Mass554.33
IUPAC Namepropyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate
SMILESCCCOC(=O)c1cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H54O5Si3/c1-17-18-30-25(29)21-19-22(31-34(11,12)26(2,3)4)24(33-36(15,16)28(8,9)10)23(20-21)32-35(13,14)27(5,6)7/h19-20H,17-18H2,1-16H3
InChIKeyZIWFBRWAUNTIBM-UHFFFAOYSA-N
XLogP9.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

propyl 3,5-ditert-butylbenzoate
CID 70182189
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
propyl 3,4,5-trihydroxybenzoate
CID 4947
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
ethyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-5-decoxyphenyl]-3,5-dimethoxybenzoate
CID 23657586
propyl 3-bromo-5-methylbenzoate
CID 115999532
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
propyl 3,4,5-trifluorobenzoate
CID 63186256

Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate?
The IUPAC name of propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate (CID 91742551) is propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate.
What is the SMILES notation for propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate?
The canonical SMILES for propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate is CCCOC(=O)c1cc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate?
The InChIKey is ZIWFBRWAUNTIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5Si3/c1-17-18-30-25(29)21-19-22(31-34(11,12)26(2,3)4)24(33-36(15,16)28(8,9)10)23(20-21)32-35(13,14)27(5,6)7/h19-20H,17-18H2,1-16H3.
What are the key properties of propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate?
propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate has a molecular weight of 554.99 g/mol, XLogP of 9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]benzoate is sourced from PubChem (CID 91742551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).