ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate

C16H27IO3Si — CID 11189381

IUPACethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate
SMILESC=C(O[Si](C)(C)C(C)(C)C)C(C)(CC#CI)C(=O)OCC
InChIInChI=1S/C16H27IO3Si/c1-9-19-14(18)16(6,11-10-12-17)13(2)20-21(7,8)15(3,4)5/h2,9,11H2,1,3-8H3
InChIKeyUUVWGMBADYAXRH-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate

ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate (PubChem CID 11189381) has the molecular formula C16H27IO3Si and a molecular weight of 422.38 g/mol. Its IUPAC name is ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate
PubChem CID11189381
Molecular FormulaC16H27IO3Si
Molecular Weight422.38 g/mol
Exact Mass422.08
IUPAC Nameethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate
SMILESC=C(O[Si](C)(C)C(C)(C)C)C(C)(CC#CI)C(=O)OCC
InChIInChI=1S/C16H27IO3Si/c1-9-19-14(18)16(6,11-10-12-17)13(2)20-21(7,8)15(3,4)5/h2,9,11H2,1,3-8H3
InChIKeyUUVWGMBADYAXRH-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate?
The IUPAC name of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate (CID 11189381) is ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate.
What is the SMILES notation for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate?
The canonical SMILES for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate is C=C(O[Si](C)(C)C(C)(C)C)C(C)(CC#CI)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate?
The InChIKey is UUVWGMBADYAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO3Si/c1-9-19-14(18)16(6,11-10-12-17)13(2)20-21(7,8)15(3,4)5/h2,9,11H2,1,3-8H3.
What are the key properties of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate?
ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate has a molecular weight of 422.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-iodo-2-methylpent-4-ynoate is sourced from PubChem (CID 11189381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).