methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate

C16H29IO3Si — CID 59372870

IUPACmethyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate
SMILESCOC(=O)CC/C=C\C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29IO3Si/c1-16(2,3)21(5,6)20-14(12-13-17)10-8-7-9-11-15(18)19-4/h7-8,12-14H,9-11H2,1-6H3/b8-7-,13-12+/t14-/m0/s1
InChIKeyLHRLSNQGZBXJBZ-DRFZDECSSA-N
MW424.40 g/mol
LogP5.22
Rot. Bonds8

About methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate

methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate (PubChem CID 59372870) has the molecular formula C16H29IO3Si and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate
PubChem CID59372870
Molecular FormulaC16H29IO3Si
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Namemethyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate
SMILESCOC(=O)CC/C=C\C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29IO3Si/c1-16(2,3)21(5,6)20-14(12-13-17)10-8-7-9-11-15(18)19-4/h7-8,12-14H,9-11H2,1-6H3/b8-7-,13-12+/t14-/m0/s1
InChIKeyLHRLSNQGZBXJBZ-DRFZDECSSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate?
The IUPAC name of methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate (CID 59372870) is methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate.
What is the SMILES notation for methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate?
The canonical SMILES for methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate is COC(=O)CC/C=C\C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate?
The InChIKey is LHRLSNQGZBXJBZ-DRFZDECSSA-N. The full InChI is InChI=1S/C16H29IO3Si/c1-16(2,3)21(5,6)20-14(12-13-17)10-8-7-9-11-15(18)19-4/h7-8,12-14H,9-11H2,1-6H3/b8-7-,13-12+/t14-/m0/s1.
What are the key properties of methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate?
methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate has a molecular weight of 424.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-4,8-dienoate is sourced from PubChem (CID 59372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).