11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate

C24H49BrO5SSi — CID 123688738

IUPAC11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
SMILESCCO[Si](CCCSCCCCCCCCCCCOC(=O)C(C)(C)Br)(OCC)OCC
InChIInChI=1S/C24H49BrO5SSi/c1-6-28-32(29-7-2,30-8-3)22-18-21-31-20-17-15-13-11-9-10-12-14-16-19-27-23(26)24(4,5)25/h6-22H2,1-5H3
InChIKeyIPHLOQZOQLDDTD-UHFFFAOYSA-N
MW557.71 g/mol
LogP7.39
Rot. Bonds23

About 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate

11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate (PubChem CID 123688738) has the molecular formula C24H49BrO5SSi and a molecular weight of 557.71 g/mol. Its IUPAC name is 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
PubChem CID123688738
Molecular FormulaC24H49BrO5SSi
Molecular Weight557.71 g/mol
Exact Mass556.23
IUPAC Name11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
SMILESCCO[Si](CCCSCCCCCCCCCCCOC(=O)C(C)(C)Br)(OCC)OCC
InChIInChI=1S/C24H49BrO5SSi/c1-6-28-32(29-7-2,30-8-3)22-18-21-31-20-17-15-13-11-9-10-12-14-16-19-27-23(26)24(4,5)25/h6-22H2,1-5H3
InChIKeyIPHLOQZOQLDDTD-UHFFFAOYSA-N
XLogP7.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
iodomethylphosphanide;2-iodo-2-methylpropanenitrile;6-triethoxysilylhexyl 2-bromo-2-methylpropanoate;6-triethoxysilylhexyl 2-iodo-2-methylpropanoate
CID 162001290
triethoxy(3-undecylsulfanylpropyl)silane
CID 173288680
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate
CID 158924041
CID 175569451
CID 175569451

Frequently Asked Questions

What is the IUPAC name of 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate?
The IUPAC name of 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate (CID 123688738) is 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate is CCO[Si](CCCSCCCCCCCCCCCOC(=O)C(C)(C)Br)(OCC)OCC.
What is the InChIKey of 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate?
The InChIKey is IPHLOQZOQLDDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49BrO5SSi/c1-6-28-32(29-7-2,30-8-3)22-18-21-31-20-17-15-13-11-9-10-12-14-16-19-27-23(26)24(4,5)25/h6-22H2,1-5H3.
What are the key properties of 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate?
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate has a molecular weight of 557.71 g/mol, XLogP of 7.39, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 123688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).