2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate

C51H110O21S4Si4 — CID 91077038

IUPAC2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCC(C)(C)C(=O)OC)(OCC)OCC.COC(=O)C(C)(C)CSCCC[Si](OC)(OC)OC.COC(=O)C(C)CSCCC[Si](OC)(OC)OC.CO[Si](CCCSCC(C)(C)C(=O)OCCO)(OC)OC
InChIInChI=1S/C15H32O5SSi.C13H28O6SSi.C12H26O5SSi.C11H24O5SSi/c1-7-18-22(19-8-2,20-9-3)12-10-11-21-13-15(4,5)14(16)17-6;1-13(2,12(15)19-8-7-14)11-20-9-6-10-21(16-3,17-4)18-5;1-12(2,11(13)14-3)10-18-8-7-9-19(15-4,16-5)17-6;1-10(11(12)13-2)9-17-7-6-8-18(14-3,15-4)16-5/h7-13H2,1-6H3;14H,6-11H2,1-5H3;7-10H2,1-6H3;10H,6-9H2,1-5H3
InChIKeyWLJHLFSPKBZSBP-UHFFFAOYSA-N
MW1300.03 g/mol
LogP8.89
Rot. Bonds45

About 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate

2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate (PubChem CID 91077038) has the molecular formula C51H110O21S4Si4 and a molecular weight of 1300.03 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
PubChem CID91077038
Molecular FormulaC51H110O21S4Si4
Molecular Weight1300.03 g/mol
Exact Mass1298.55
IUPAC Name2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCC(C)(C)C(=O)OC)(OCC)OCC.COC(=O)C(C)(C)CSCCC[Si](OC)(OC)OC.COC(=O)C(C)CSCCC[Si](OC)(OC)OC.CO[Si](CCCSCC(C)(C)C(=O)OCCO)(OC)OC
InChIInChI=1S/C15H32O5SSi.C13H28O6SSi.C12H26O5SSi.C11H24O5SSi/c1-7-18-22(19-8-2,20-9-3)12-10-11-21-13-15(4,5)14(16)17-6;1-13(2,12(15)19-8-7-14)11-20-9-6-10-21(16-3,17-4)18-5;1-12(2,11(13)14-3)10-18-8-7-9-19(15-4,16-5)17-6;1-10(11(12)13-2)9-17-7-6-8-18(14-3,15-4)16-5/h7-13H2,1-6H3;14H,6-11H2,1-5H3;7-10H2,1-6H3;10H,6-9H2,1-5H3
InChIKeyWLJHLFSPKBZSBP-UHFFFAOYSA-N
XLogP8.89
TPSA236.19 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.03
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate (CID 91077038) is 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSCC(C)(C)C(=O)OC)(OCC)OCC.COC(=O)C(C)(C)CSCCC[Si](OC)(OC)OC.COC(=O)C(C)CSCCC[Si](OC)(OC)OC.CO[Si](CCCSCC(C)(C)C(=O)OCCO)(OC)OC.
What is the InChIKey of 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The InChIKey is WLJHLFSPKBZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5SSi.C13H28O6SSi.C12H26O5SSi.C11H24O5SSi/c1-7-18-22(19-8-2,20-9-3)12-10-11-21-13-15(4,5)14(16)17-6;1-13(2,12(15)19-8-7-14)11-20-9-6-10-21(16-3,17-4)18-5;1-12(2,11(13)14-3)10-18-8-7-9-19(15-4,16-5)17-6;1-10(11(12)13-2)9-17-7-6-8-18(14-3,15-4)16-5/h7-13H2,1-6H3;14H,6-11H2,1-5H3;7-10H2,1-6H3;10H,6-9H2,1-5H3.
What are the key properties of 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate has a molecular weight of 1300.03 g/mol, XLogP of 8.89, 45 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 91077038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).