ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate

C16H31IO3Si — CID 10717312

IUPACethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate
SMILESCCOC(=O)/C=C/CCCC(CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO3Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h10,12,14H,7-9,11,13H2,1-6H3/b12-10+
InChIKeyKIJVJQQEDFNCJY-ZRDIBKRKSA-N
MW426.41 g/mol
LogP5.10
Rot. Bonds9

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate (PubChem CID 10717312) has the molecular formula C16H31IO3Si and a molecular weight of 426.41 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate
PubChem CID10717312
Molecular FormulaC16H31IO3Si
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate
SMILESCCOC(=O)/C=C/CCCC(CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO3Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h10,12,14H,7-9,11,13H2,1-6H3/b12-10+
InChIKeyKIJVJQQEDFNCJY-ZRDIBKRKSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate?
The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate (CID 10717312) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate.
What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate?
The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate is CCOC(=O)/C=C/CCCC(CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate?
The InChIKey is KIJVJQQEDFNCJY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H31IO3Si/c1-7-19-15(18)12-10-8-9-11-14(13-17)20-21(5,6)16(2,3)4/h10,12,14H,7-9,11,13H2,1-6H3/b12-10+.
What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate?
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate has a molecular weight of 426.41 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-8-iodooct-2-enoate is sourced from PubChem (CID 10717312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).