3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate

C22H44O5SSi — CID 59305930

IUPAC3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCCC(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C22H44O5SSi/c1-7-25-29(26-8-2,27-9-3)19-11-17-28-18-15-22(23)24-16-14-21(6)13-10-12-20(4)5/h12,21H,7-11,13-19H2,1-6H3
InChIKeySDMAGRDNRNPUKP-UHFFFAOYSA-N
MW448.74 g/mol
LogP5.86
Rot. Bonds19

About 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate

3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59305930) has the molecular formula C22H44O5SSi and a molecular weight of 448.74 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59305930
Molecular FormulaC22H44O5SSi
Molecular Weight448.74 g/mol
Exact Mass448.27
IUPAC Name3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSCCC(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C22H44O5SSi/c1-7-25-29(26-8-2,27-9-3)19-11-17-28-18-15-22(23)24-16-14-21(6)13-10-12-20(4)5/h12,21H,7-11,13-19H2,1-6H3
InChIKeySDMAGRDNRNPUKP-UHFFFAOYSA-N
XLogP5.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
[(2E,8E)-10-(2-methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate
CID 23532396
3,7-Dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620723
[10-(2-Methylprop-2-enoyloxy)-6-[2-(3-trimethoxysilylpropylsulfanyl)ethyl]deca-2,8-dienyl] 2-methylprop-2-enoate
CID 74060037
3,7-Dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
CID 89362848
3,7-Dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate
CID 161421227
2-Ethylhexyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176571447
2-Ethylhexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571466
Hexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571470
2-Ethylhexyl 3-(1-methyl-4-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071852
2-Ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071857
2-Ethylhexyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071858

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59305930) is 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSCCC(=O)OCCC(C)CCC=C(C)C)(OCC)OCC.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is SDMAGRDNRNPUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5SSi/c1-7-25-29(26-8-2,27-9-3)19-11-17-28-18-15-22(23)24-16-14-21(6)13-10-12-20(4)5/h12,21H,7-11,13-19H2,1-6H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate?
3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 448.74 g/mol, XLogP of 5.86, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).