trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate

C17H27I3O3Si2 — CID 91697076

IUPACtrimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(O[Si](C)(C)C)c1I)C(=O)O[Si](C)(C)C
InChIInChI=1S/C17H27I3O3Si2/c1-8-11(17(21)23-25(5,6)7)9-12-13(18)10-14(19)16(15(12)20)22-24(2,3)4/h10-11H,8-9H2,1-7H3
InChIKeyDFSNJZUFBBLRNT-UHFFFAOYSA-N
MW716.28 g/mol
LogP6.66
Rot. Bonds7

About trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate

trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate (PubChem CID 91697076) has the molecular formula C17H27I3O3Si2 and a molecular weight of 716.28 g/mol. Its IUPAC name is trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate.

Molecular Properties

Compound Nametrimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate
PubChem CID91697076
Molecular FormulaC17H27I3O3Si2
Molecular Weight716.28 g/mol
Exact Mass715.86
IUPAC Nametrimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate
SMILESCCC(Cc1c(I)cc(I)c(O[Si](C)(C)C)c1I)C(=O)O[Si](C)(C)C
InChIInChI=1S/C17H27I3O3Si2/c1-8-11(17(21)23-25(5,6)7)9-12-13(18)10-14(19)16(15(12)20)22-24(2,3)4/h10-11H,8-9H2,1-7H3
InChIKeyDFSNJZUFBBLRNT-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.28
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate?
The IUPAC name of trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate (CID 91697076) is trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate.
What is the SMILES notation for trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate?
The canonical SMILES for trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate is CCC(Cc1c(I)cc(I)c(O[Si](C)(C)C)c1I)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate?
The InChIKey is DFSNJZUFBBLRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27I3O3Si2/c1-8-11(17(21)23-25(5,6)7)9-12-13(18)10-14(19)16(15(12)20)22-24(2,3)4/h10-11H,8-9H2,1-7H3.
What are the key properties of trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate?
trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate has a molecular weight of 716.28 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-[(2,4,6-triiodo-3-trimethylsilyloxyphenyl)methyl]butanoate is sourced from PubChem (CID 91697076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).