methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate

C25H47IO4Si2 — CID 59153459

IUPACmethyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H47IO4Si2/c1-24(2,3)31(8,9)29-21(17-14-12-13-15-20-26)22(18-16-19-23(27)28-7)30-32(10,11)25(4,5)6/h12-15,17,20-22H,16,18-19H2,1-11H3/b13-12+,17-14+,20-15+
InChIKeyYAAZUEDZDIPXJS-VRCIFSACSA-N
MW594.72 g/mol
LogP8.17
Rot. Bonds12

About methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate

methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate (PubChem CID 59153459) has the molecular formula C25H47IO4Si2 and a molecular weight of 594.72 g/mol. Its IUPAC name is methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate.

Molecular Properties

Compound Namemethyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate
PubChem CID59153459
Molecular FormulaC25H47IO4Si2
Molecular Weight594.72 g/mol
Exact Mass594.21
IUPAC Namemethyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H47IO4Si2/c1-24(2,3)31(8,9)29-21(17-14-12-13-15-20-26)22(18-16-19-23(27)28-7)30-32(10,11)25(4,5)6/h12-15,17,20-22H,16,18-19H2,1-11H3/b13-12+,17-14+,20-15+
InChIKeyYAAZUEDZDIPXJS-VRCIFSACSA-N
XLogP8.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate?
The IUPAC name of methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate (CID 59153459) is methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate.
What is the SMILES notation for methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate?
The canonical SMILES for methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate is COC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate?
The InChIKey is YAAZUEDZDIPXJS-VRCIFSACSA-N. The full InChI is InChI=1S/C25H47IO4Si2/c1-24(2,3)31(8,9)29-21(17-14-12-13-15-20-26)22(18-16-19-23(27)28-7)30-32(10,11)25(4,5)6/h12-15,17,20-22H,16,18-19H2,1-11H3/b13-12+,17-14+,20-15+.
What are the key properties of methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate?
methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate has a molecular weight of 594.72 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate is sourced from PubChem (CID 59153459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).