3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate

C41H86O9Si2 — CID 163616355

IUPAC3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)CC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC.CCOCCOCCOC(=O)C(C)CC
InChIInChI=1S/C17H38O3Si2.C13H26O2.C11H22O4/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-10(3)11(12)15-9-8-14-7-6-13-5-2/h9-15H2,1-8H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyHKJDASHYMLSQBH-UHFFFAOYSA-N
MW779.30 g/mol
LogP11.00
Rot. Bonds28

About 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate

3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate (PubChem CID 163616355) has the molecular formula C41H86O9Si2 and a molecular weight of 779.30 g/mol. Its IUPAC name is 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate.

Molecular Properties

Compound Name3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
PubChem CID163616355
Molecular FormulaC41H86O9Si2
Molecular Weight779.30 g/mol
Exact Mass778.58
IUPAC Name3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)CC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC.CCOCCOCCOC(=O)C(C)CC
InChIInChI=1S/C17H38O3Si2.C13H26O2.C11H22O4/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-10(3)11(12)15-9-8-14-7-6-13-5-2/h9-15H2,1-8H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyHKJDASHYMLSQBH-UHFFFAOYSA-N
XLogP11.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.30
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate?
The IUPAC name of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate (CID 163616355) is 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate.
What is the SMILES notation for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate?
The canonical SMILES for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate is CCCCC(CC)COC(=O)C(C)CC.CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC.CCOCCOCCOC(=O)C(C)CC.
What is the InChIKey of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate?
The InChIKey is HKJDASHYMLSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O3Si2.C13H26O2.C11H22O4/c1-9-11-14-21(5,6)20-22(7,8)15-12-13-19-16(18)17(3,4)10-2;1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-10(3)11(12)15-9-8-14-7-6-13-5-2/h9-15H2,1-8H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3.
What are the key properties of 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate?
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate has a molecular weight of 779.30 g/mol, XLogP of 11.00, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate is sourced from PubChem (CID 163616355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).