methyl 20-trichlorosilylicosanoate

C21H41Cl3O2Si — CID 153307616

IUPACmethyl 20-trichlorosilylicosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C21H41Cl3O2Si/c1-26-21(25)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-27(22,23)24/h2-20H2,1H3
InChIKeyYADWRHXUCKAHJL-UHFFFAOYSA-N
MW460.00 g/mol
LogP8.84
Rot. Bonds20

About methyl 20-trichlorosilylicosanoate

methyl 20-trichlorosilylicosanoate (PubChem CID 153307616) has the molecular formula C21H41Cl3O2Si and a molecular weight of 460.00 g/mol. Its IUPAC name is methyl 20-trichlorosilylicosanoate.

Molecular Properties

Compound Namemethyl 20-trichlorosilylicosanoate
PubChem CID153307616
Molecular FormulaC21H41Cl3O2Si
Molecular Weight460.00 g/mol
Exact Mass458.19
IUPAC Namemethyl 20-trichlorosilylicosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C21H41Cl3O2Si/c1-26-21(25)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-27(22,23)24/h2-20H2,1H3
InChIKeyYADWRHXUCKAHJL-UHFFFAOYSA-N
XLogP8.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
tert-butyl 19-trichlorosilylnonadecanoate
CID 164896997
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 11-triformylsilylundecanoate
CID 87151520
methyl 7-chloroheptanoate
CID 529989
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 11-[chloro(diphenyl)silyl]undecanoate
CID 101109981
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 6-[(6-methoxy-6-oxohexyl)ditellanyl]hexanoate
CID 134882014

Frequently Asked Questions

What is the IUPAC name of methyl 20-trichlorosilylicosanoate?
The IUPAC name of methyl 20-trichlorosilylicosanoate (CID 153307616) is methyl 20-trichlorosilylicosanoate.
What is the SMILES notation for methyl 20-trichlorosilylicosanoate?
The canonical SMILES for methyl 20-trichlorosilylicosanoate is COC(=O)CCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of methyl 20-trichlorosilylicosanoate?
The InChIKey is YADWRHXUCKAHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41Cl3O2Si/c1-26-21(25)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-27(22,23)24/h2-20H2,1H3.
What are the key properties of methyl 20-trichlorosilylicosanoate?
methyl 20-trichlorosilylicosanoate has a molecular weight of 460.00 g/mol, XLogP of 8.84, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-trichlorosilylicosanoate is sourced from PubChem (CID 153307616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).