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

C23H46O5SSi — CID 59620723

IUPAC3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C23H46O5SSi/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/h14,21H,9-13,15-19H2,1-8H3
InChIKeyXFBXIVDRCOEZEF-UHFFFAOYSA-N
MW462.77 g/mol
LogP6.25
Rot. Bonds18

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

3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59620723) has the molecular formula C23H46O5SSi and a molecular weight of 462.77 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59620723
Molecular FormulaC23H46O5SSi
Molecular Weight462.77 g/mol
Exact Mass462.28
IUPAC Name3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C)(OCC)OCC
InChIInChI=1S/C23H46O5SSi/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/h14,21H,9-13,15-19H2,1-8H3
InChIKeyXFBXIVDRCOEZEF-UHFFFAOYSA-N
XLogP6.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59620723) is 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is 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?
The InChIKey is XFBXIVDRCOEZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5SSi/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/h14,21H,9-13,15-19H2,1-8H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate?
3,7-dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 462.77 g/mol, XLogP of 6.25, 18 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 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59620723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).