3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate

C23H48O5SSi — CID 59620737

IUPAC3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCCC(C)C)(OCC)OCC
InChIInChI=1S/C23H48O5SSi/c1-9-26-30(27-10-2,28-11-3)19-13-18-29-23(7,8)22(24)25-17-16-21(6)15-12-14-20(4)5/h20-21H,9-19H2,1-8H3
InChIKeyYIZWSHJVMAHWJW-UHFFFAOYSA-N
MW464.79 g/mol
LogP6.33
Rot. Bonds19

About 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate

3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59620737) has the molecular formula C23H48O5SSi and a molecular weight of 464.79 g/mol. Its IUPAC name is 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59620737
Molecular FormulaC23H48O5SSi
Molecular Weight464.79 g/mol
Exact Mass464.30
IUPAC Name3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCCC(C)C)(OCC)OCC
InChIInChI=1S/C23H48O5SSi/c1-9-26-30(27-10-2,28-11-3)19-13-18-29-23(7,8)22(24)25-17-16-21(6)15-12-14-20(4)5/h20-21H,9-19H2,1-8H3
InChIKeyYIZWSHJVMAHWJW-UHFFFAOYSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.79
LogP ≤ 56.33
H-Bond Donors ≤ 50
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

[2-methyl-3-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxypropyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620749
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
CID 91725837
[4-[2-[4-[2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoyl]oxyphenyl]propan-2-yl]phenyl] 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620724
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
3,7-dimethyloctyl pentanoate
CID 3022687
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
3-[dimethyl(3-triethoxysilylpropylsulfanyl)stannyl]sulfanylpropyl-triethoxysilane
CID 175914772
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59620737) is 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCCC(C)C)(OCC)OCC.
What is the InChIKey of 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is YIZWSHJVMAHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O5SSi/c1-9-26-30(27-10-2,28-11-3)19-13-18-29-23(7,8)22(24)25-17-16-21(6)15-12-14-20(4)5/h20-21H,9-19H2,1-8H3.
What are the key properties of 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 464.79 g/mol, XLogP of 6.33, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59620737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).