4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

C30H62O10S2Si2 — CID 59305878

IUPAC4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCC(C)C(=O)OCCCCOC(=O)C(C)CSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C30H62O10S2Si2/c1-9-35-43(36-10-2,37-11-3)23-17-21-41-25-27(7)29(31)33-19-15-16-20-34-30(32)28(8)26-42-22-18-24-44(38-12-4,39-13-5)40-14-6/h27-28H,9-26H2,1-8H3
InChIKeyUIINBOWACFTKSQ-UHFFFAOYSA-N
MW703.12 g/mol
LogP6.47
Rot. Bonds31

About 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59305878) has the molecular formula C30H62O10S2Si2 and a molecular weight of 703.12 g/mol. Its IUPAC name is 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59305878
Molecular FormulaC30H62O10S2Si2
Molecular Weight703.12 g/mol
Exact Mass702.33
IUPAC Name4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCC(C)C(=O)OCCCCOC(=O)C(C)CSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C30H62O10S2Si2/c1-9-35-43(36-10-2,37-11-3)23-17-21-41-25-27(7)29(31)33-19-15-16-20-34-30(32)28(8)26-42-22-18-24-44(38-12-4,39-13-5)40-14-6/h27-28H,9-26H2,1-8H3
InChIKeyUIINBOWACFTKSQ-UHFFFAOYSA-N
XLogP6.47
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]-2-methylpropanoyl]oxyethyl 3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]-2-methylpropanoate
CID 59305886
2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 58903437
2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 54298618
potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 157454989
3-[3-[diethoxy(methyl)silyl]propylsulfanyl]-2-methylpropanamide
CID 23597776
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
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
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
2-methoxyethyl 2-methyl-7-triethoxysilylheptanoate
CID 160702926
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59305878) is 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSCC(C)C(=O)OCCCCOC(=O)C(C)CSCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is UIINBOWACFTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O10S2Si2/c1-9-35-43(36-10-2,37-11-3)23-17-21-41-25-27(7)29(31)33-19-15-16-20-34-30(32)28(8)26-42-22-18-24-44(38-12-4,39-13-5)40-14-6/h27-28H,9-26H2,1-8H3.
What are the key properties of 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 703.12 g/mol, XLogP of 6.47, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59305878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).