[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate

C16H28BrIO4Si — CID 14378828

IUPAC[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate
SMILESC/C(=C\I)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(=O)CBr
InChIInChI=1S/C16H28BrIO4Si/c1-12(10-18)7-14(22-15(20)8-13(19)9-17)11-21-23(5,6)16(2,3)4/h10,14H,7-9,11H2,1-6H3/b12-10+
InChIKeyWEHWJHGHUNSOQZ-ZRDIBKRKSA-N
MW519.29 g/mol
LogP5.00
Rot. Bonds9

About [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate

[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate (PubChem CID 14378828) has the molecular formula C16H28BrIO4Si and a molecular weight of 519.29 g/mol. Its IUPAC name is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate.

Molecular Properties

Compound Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate
PubChem CID14378828
Molecular FormulaC16H28BrIO4Si
Molecular Weight519.29 g/mol
Exact Mass518.00
IUPAC Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate
SMILESC/C(=C\I)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(=O)CBr
InChIInChI=1S/C16H28BrIO4Si/c1-12(10-18)7-14(22-15(20)8-13(19)9-17)11-21-23(5,6)16(2,3)4/h10,14H,7-9,11H2,1-6H3/b12-10+
InChIKeyWEHWJHGHUNSOQZ-ZRDIBKRKSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate?
The IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate (CID 14378828) is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate.
What is the SMILES notation for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate?
The canonical SMILES for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate is C/C(=C\I)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(=O)CBr.
What is the InChIKey of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate?
The InChIKey is WEHWJHGHUNSOQZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H28BrIO4Si/c1-12(10-18)7-14(22-15(20)8-13(19)9-17)11-21-23(5,6)16(2,3)4/h10,14H,7-9,11H2,1-6H3/b12-10+.
What are the key properties of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate?
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate has a molecular weight of 519.29 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate is sourced from PubChem (CID 14378828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).