3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C41H86O11Si2 — CID 157271346

IUPAC3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C17H38O3Si2.C9H18O3.C8H16O3.C7H14O2/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-9(2,3)8(10)12-7-6-11-4;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4/h9-15H2,1-8H3;5-7H2,1-4H3;9H,4-6H2,1-3H3;5H2,1-4H3
InChIKeyAYOPXKJLHSHKLO-UHFFFAOYSA-N
MW811.30 g/mol
LogP9.75
Rot. Bonds22

About 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 157271346) has the molecular formula C41H86O11Si2 and a molecular weight of 811.30 g/mol. Its IUPAC name is 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
PubChem CID157271346
Molecular FormulaC41H86O11Si2
Molecular Weight811.30 g/mol
Exact Mass810.57
IUPAC Name3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C17H38O3Si2.C9H18O3.C8H16O3.C7H14O2/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-9(2,3)8(10)12-7-6-11-4;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4/h9-15H2,1-8H3;5-7H2,1-4H3;9H,4-6H2,1-3H3;5H2,1-4H3
InChIKeyAYOPXKJLHSHKLO-UHFFFAOYSA-N
XLogP9.75
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.30
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
pentyl 2,2-dimethylbutanoate
CID 59940538
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride
CID 159884591
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
CID 163616355
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
CID 140697808
silver;3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;methane;2-[2-(2-methoxyethoxy)ethoxy]butane
CID 165102190
2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 157473548
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The IUPAC name of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 157271346) is 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC.
What is the InChIKey of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
The InChIKey is AYOPXKJLHSHKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O3Si2.C9H18O3.C8H16O3.C7H14O2/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-9(2,3)8(10)12-7-6-11-4;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4/h9-15H2,1-8H3;5-7H2,1-4H3;9H,4-6H2,1-3H3;5H2,1-4H3.
What are the key properties of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 811.30 g/mol, XLogP of 9.75, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157271346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).