3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate

C52H104O12S2Si2 — CID 161421227

IUPAC3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)C(=O)OCCCCCCCC.CCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C29H58O7SSi.C23H46O5SSi/c1-6-11-13-15-17-19-22-32-28(30)26-27(29(31)33-23-20-18-16-14-12-7-2)37-24-21-25-38(34-8-3,35-9-4)36-10-5;1-9-26-30(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/h27H,6-26H2,1-5H3;14,21H,9-13,15-19H2,1-8H3
InChIKeyVWTKXZFKPJJCGL-UHFFFAOYSA-N
MW1041.70 g/mol
LogP13.98
Rot. Bonds46

About 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate

3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate (PubChem CID 161421227) has the molecular formula C52H104O12S2Si2 and a molecular weight of 1041.70 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate
PubChem CID161421227
Molecular FormulaC52H104O12S2Si2
Molecular Weight1041.70 g/mol
Exact Mass1040.65
IUPAC Name3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)C(=O)OCCCCCCCC.CCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C29H58O7SSi.C23H46O5SSi/c1-6-11-13-15-17-19-22-32-28(30)26-27(29(31)33-23-20-18-16-14-12-7-2)37-24-21-25-38(34-8-3,35-9-4)36-10-5;1-9-26-30(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/h27H,6-26H2,1-5H3;14,21H,9-13,15-19H2,1-8H3
InChIKeyVWTKXZFKPJJCGL-UHFFFAOYSA-N
XLogP13.98
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.70
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate (CID 161421227) is 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate is CCCCCCCCOC(=O)CC(SCCC[Si](OCC)(OCC)OCC)C(=O)OCCCCCCCC.CCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C)(OCC)OCC.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate?
The InChIKey is VWTKXZFKPJJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O7SSi.C23H46O5SSi/c1-6-11-13-15-17-19-22-32-28(30)26-27(29(31)33-23-20-18-16-14-12-7-2)37-24-21-25-38(34-8-3,35-9-4)36-10-5;1-9-26-30(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/h27H,6-26H2,1-5H3;14,21H,9-13,15-19H2,1-8H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate?
3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate has a molecular weight of 1041.70 g/mol, XLogP of 13.98, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate;dioctyl 2-(3-triethoxysilylpropylsulfanyl)butanedioate is sourced from PubChem (CID 161421227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).