methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate

C24H46O5Si2 — CID 59153449

IUPACmethyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-20(16-13-12-14-19-25)21(17-15-18-22(26)27-7)29-31(10,11)24(4,5)6/h12-14,16,19-21H,15,17-18H2,1-11H3/b14-12+,16-13+
InChIKeyGMDWTOGVCLWVEN-ZAVUQCBESA-N
MW470.80 g/mol
LogP6.42
Rot. Bonds12

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

methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate (PubChem CID 59153449) has the molecular formula C24H46O5Si2 and a molecular weight of 470.80 g/mol. Its IUPAC name is methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate.

Molecular Properties

Compound Namemethyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate
PubChem CID59153449
Molecular FormulaC24H46O5Si2
Molecular Weight470.80 g/mol
Exact Mass470.29
IUPAC Namemethyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-20(16-13-12-14-19-25)21(17-15-18-22(26)27-7)29-31(10,11)24(4,5)6/h12-14,16,19-21H,15,17-18H2,1-11H3/b14-12+,16-13+
InChIKeyGMDWTOGVCLWVEN-ZAVUQCBESA-N
XLogP6.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate?
The IUPAC name of methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate (CID 59153449) is methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate.
What is the SMILES notation for methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate?
The canonical SMILES for methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate is COC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate?
The InChIKey is GMDWTOGVCLWVEN-ZAVUQCBESA-N. The full InChI is InChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-20(16-13-12-14-19-25)21(17-15-18-22(26)27-7)29-31(10,11)24(4,5)6/h12-14,16,19-21H,15,17-18H2,1-11H3/b14-12+,16-13+.
What are the key properties of methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate?
methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate has a molecular weight of 470.80 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate is sourced from PubChem (CID 59153449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).