2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate

C25H60O7Si — CID 158924041

IUPAC2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)O.CCO[Si](CCCOC(=O)C(C)(C)CC)(OCC)OCC
InChIInChI=1S/C15H32O5Si.C6H12O2.4CH4/c1-7-15(5,6)14(16)17-12-11-13-21(18-8-2,19-9-3)20-10-4;1-4-6(2,3)5(7)8;;;;/h7-13H2,1-6H3;4H2,1-3H3,(H,7,8);4*1H4
InChIKeyJIEXKFIUQUGYPO-UHFFFAOYSA-N
MW500.83 g/mol
LogP7.46
Rot. Bonds14

About 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate

2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate (PubChem CID 158924041) has the molecular formula C25H60O7Si and a molecular weight of 500.83 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate
PubChem CID158924041
Molecular FormulaC25H60O7Si
Molecular Weight500.83 g/mol
Exact Mass500.41
IUPAC Name2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)O.CCO[Si](CCCOC(=O)C(C)(C)CC)(OCC)OCC
InChIInChI=1S/C15H32O5Si.C6H12O2.4CH4/c1-7-15(5,6)14(16)17-12-11-13-21(18-8-2,19-9-3)20-10-4;1-4-6(2,3)5(7)8;;;;/h7-13H2,1-6H3;4H2,1-3H3,(H,7,8);4*1H4
InChIKeyJIEXKFIUQUGYPO-UHFFFAOYSA-N
XLogP7.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
2,3-bis(3-triethoxysilylpropoxy)propyl 2,2-dimethylbutanoate
CID 58695535
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
bis(3-triethoxysilylpropyl) (Z)-but-2-enedioate
CID 140673134
3-tritritiooxysilylpropyl 2,2-dimethylbutanoate
CID 140697808
prop-2-enoic acid;3-triethoxysilylpropyl prop-2-enoate
CID 158718289
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
pentyl 2,2-dimethylbutanoate
CID 59940538
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate (CID 158924041) is 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate is C.C.C.C.CCC(C)(C)C(=O)O.CCO[Si](CCCOC(=O)C(C)(C)CC)(OCC)OCC.
What is the InChIKey of 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate?
The InChIKey is JIEXKFIUQUGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5Si.C6H12O2.4CH4/c1-7-15(5,6)14(16)17-12-11-13-21(18-8-2,19-9-3)20-10-4;1-4-6(2,3)5(7)8;;;;/h7-13H2,1-6H3;4H2,1-3H3,(H,7,8);4*1H4.
What are the key properties of 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate?
2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate has a molecular weight of 500.83 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;methane;3-triethoxysilylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158924041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).