methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate

C22H38O3Si — CID 102385619

IUPACmethyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C22H38O3Si/c1-10-20(21(23)24-7)16-18(2)14-12-11-13-15-19(3)17-25-26(8,9)22(4,5)6/h10,12,14-16H,11,13,17H2,1-9H3/b14-12+,18-16+,19-15+,20-10+
InChIKeyDTIJRZCPNPZVGU-RGSULTITSA-N
MW378.63 g/mol
LogP6.36
Rot. Bonds9

About methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate

methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate (PubChem CID 102385619) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate
PubChem CID102385619
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Namemethyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C22H38O3Si/c1-10-20(21(23)24-7)16-18(2)14-12-11-13-15-19(3)17-25-26(8,9)22(4,5)6/h10,12,14-16H,11,13,17H2,1-9H3/b14-12+,18-16+,19-15+,20-10+
InChIKeyDTIJRZCPNPZVGU-RGSULTITSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate?
The IUPAC name of methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate (CID 102385619) is methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate?
The canonical SMILES for methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate?
The InChIKey is DTIJRZCPNPZVGU-RGSULTITSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-10-20(21(23)24-7)16-18(2)14-12-11-13-15-19(3)17-25-26(8,9)22(4,5)6/h10,12,14-16H,11,13,17H2,1-9H3/b14-12+,18-16+,19-15+,20-10+.
What are the key properties of methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate?
methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate has a molecular weight of 378.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate is sourced from PubChem (CID 102385619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).