2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate

C30H63NO10Si — CID 159089434

IUPAC2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC[Si](OC)(OC)OC.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C12H26O5Si.C10H21NO2.C8H16O3/c1-7-12(2,3)11(13)17-9-8-10-18(14-4,15-5)16-6;1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-8(2,3)7(10)11-6-5-9/h7-10H2,1-6H3;6-8H2,1-5H3;9H,4-6H2,1-3H3
InChIKeyKBWFDVXGTVSODF-UHFFFAOYSA-N
MW625.92 g/mol
LogP4.72
Rot. Bonds18

About 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate (PubChem CID 159089434) has the molecular formula C30H63NO10Si and a molecular weight of 625.92 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
PubChem CID159089434
Molecular FormulaC30H63NO10Si
Molecular Weight625.92 g/mol
Exact Mass625.42
IUPAC Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC[Si](OC)(OC)OC.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C12H26O5Si.C10H21NO2.C8H16O3/c1-7-12(2,3)11(13)17-9-8-10-18(14-4,15-5)16-6;1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-8(2,3)7(10)11-6-5-9/h7-10H2,1-6H3;6-8H2,1-5H3;9H,4-6H2,1-3H3
InChIKeyKBWFDVXGTVSODF-UHFFFAOYSA-N
XLogP4.72
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.92
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate (CID 159089434) is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC[Si](OC)(OC)OC.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCO.
What is the InChIKey of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate?
The InChIKey is KBWFDVXGTVSODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5Si.C10H21NO2.C8H16O3/c1-7-12(2,3)11(13)17-9-8-10-18(14-4,15-5)16-6;1-6-10(2,3)9(12)13-8-7-11(4)5;1-4-8(2,3)7(10)11-6-5-9/h7-10H2,1-6H3;6-8H2,1-5H3;9H,4-6H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate?
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate has a molecular weight of 625.92 g/mol, XLogP of 4.72, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).