tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane

C20H39IO2Si — CID 134879243

IUPACtert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
SMILESCC[C@@](C)(I)[C@@H](O/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H39IO2Si/c1-11-20(8,21)18(23-24(9,10)19(5,6)7)22-15-17(4)14-12-13-16(2)3/h13,15,18H,11-12,14H2,1-10H3/b17-15+/t18-,20+/m0/s1
InChIKeySMZRLBJDAMUPGT-OGMVEXJUSA-N
MW466.52 g/mol
LogP7.60
Rot. Bonds9

About tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane

tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane (PubChem CID 134879243) has the molecular formula C20H39IO2Si and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
PubChem CID134879243
Molecular FormulaC20H39IO2Si
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Nametert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
SMILESCC[C@@](C)(I)[C@@H](O/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H39IO2Si/c1-11-20(8,21)18(23-24(9,10)19(5,6)7)22-15-17(4)14-12-13-16(2)3/h13,15,18H,11-12,14H2,1-10H3/b17-15+/t18-,20+/m0/s1
InChIKeySMZRLBJDAMUPGT-OGMVEXJUSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane (CID 134879243) is tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane is CC[C@@](C)(I)[C@@H](O/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?
The InChIKey is SMZRLBJDAMUPGT-OGMVEXJUSA-N. The full InChI is InChI=1S/C20H39IO2Si/c1-11-20(8,21)18(23-24(9,10)19(5,6)7)22-15-17(4)14-12-13-16(2)3/h13,15,18H,11-12,14H2,1-10H3/b17-15+/t18-,20+/m0/s1.
What are the key properties of tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?
tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane has a molecular weight of 466.52 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-1-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 134879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).