methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate

C19H33IO3Si — CID 46210181

IUPACmethyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate
SMILESCOC(=O)CC/C(C)=C/[C@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33IO3Si/c1-16(12-13-18(21)22-5)15-17(11-9-8-10-14-20)23-24(6,7)19(2,3)4/h8-10,14-15,17H,11-13H2,1-7H3/b9-8+,14-10+,16-15+/t17-/m0/s1
InChIKeyAENFEEMATYRDDD-KFJDUSMTSA-N
MW464.46 g/mol
LogP6.17
Rot. Bonds9

About methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate

methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate (PubChem CID 46210181) has the molecular formula C19H33IO3Si and a molecular weight of 464.46 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate
PubChem CID46210181
Molecular FormulaC19H33IO3Si
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC Namemethyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate
SMILESCOC(=O)CC/C(C)=C/[C@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H33IO3Si/c1-16(12-13-18(21)22-5)15-17(11-9-8-10-14-20)23-24(6,7)19(2,3)4/h8-10,14-15,17H,11-13H2,1-7H3/b9-8+,14-10+,16-15+/t17-/m0/s1
InChIKeyAENFEEMATYRDDD-KFJDUSMTSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 56.17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate?
The IUPAC name of methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate (CID 46210181) is methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate.
What is the SMILES notation for methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate?
The canonical SMILES for methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate is COC(=O)CC/C(C)=C/[C@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate?
The InChIKey is AENFEEMATYRDDD-KFJDUSMTSA-N. The full InChI is InChI=1S/C19H33IO3Si/c1-16(12-13-18(21)22-5)15-17(11-9-8-10-14-20)23-24(6,7)19(2,3)4/h8-10,14-15,17H,11-13H2,1-7H3/b9-8+,14-10+,16-15+/t17-/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate?
methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate has a molecular weight of 464.46 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E,10E)-6-[tert-butyl(dimethyl)silyl]oxy-11-iodo-4-methylundeca-4,8,10-trienoate is sourced from PubChem (CID 46210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).