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

C16H29IO4Si — CID 14378826

IUPAC[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I
InChIInChI=1S/C16H29IO4Si/c1-12(10-17)8-14(21-15(19)9-13(2)18)11-20-22(6,7)16(3,4)5/h10,14H,8-9,11H2,1-7H3/b12-10+
InChIKeyCBNIESYBWWJTFD-ZRDIBKRKSA-N
MW440.39 g/mol
LogP4.63
Rot. Bonds8

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

[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate (PubChem CID 14378826) has the molecular formula C16H29IO4Si and a molecular weight of 440.39 g/mol. Its IUPAC name is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate
PubChem CID14378826
Molecular FormulaC16H29IO4Si
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I
InChIInChI=1S/C16H29IO4Si/c1-12(10-17)8-14(21-15(19)9-13(2)18)11-20-22(6,7)16(3,4)5/h10,14H,8-9,11H2,1-7H3/b12-10+
InChIKeyCBNIESYBWWJTFD-ZRDIBKRKSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate
CID 11099070
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 14378824
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-bromo-3-oxobutanoate
CID 14378828
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 4-diethoxyphosphoryl-3-oxobutanoate
CID 14378830
[1-[Tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate
CID 85398368

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate (CID 14378826) is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate.
What is the SMILES notation for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The canonical SMILES for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate is CC(=O)CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I.
What is the InChIKey of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The InChIKey is CBNIESYBWWJTFD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H29IO4Si/c1-12(10-17)8-14(21-15(19)9-13(2)18)11-20-22(6,7)16(3,4)5/h10,14H,8-9,11H2,1-7H3/b12-10+.
What are the key properties of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate?
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate has a molecular weight of 440.39 g/mol, XLogP of 4.63, 8 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] 3-oxobutanoate is sourced from PubChem (CID 14378826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).