methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate

C27H48O3Si — CID 85096383

IUPACmethyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate
SMILESCOC(=O)CCCC=CCC=CCC=CCC=CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O3Si/c1-27(2,3)31(5,6)30-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26(28)29-4/h7,9-10,12-13,15-16,18H,8,11,14,17,19-25H2,1-6H3
InChIKeyOINCWUJSLZOHRD-UHFFFAOYSA-N
MW448.76 g/mol
LogP8.31
Rot. Bonds17

About methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate

methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate (PubChem CID 85096383) has the molecular formula C27H48O3Si and a molecular weight of 448.76 g/mol. Its IUPAC name is methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate
PubChem CID85096383
Molecular FormulaC27H48O3Si
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Namemethyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate
SMILESCOC(=O)CCCC=CCC=CCC=CCC=CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O3Si/c1-27(2,3)31(5,6)30-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26(28)29-4/h7,9-10,12-13,15-16,18H,8,11,14,17,19-25H2,1-6H3
InChIKeyOINCWUJSLZOHRD-UHFFFAOYSA-N
XLogP8.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 58.31
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate (CID 85096383) is methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate is COC(=O)CCCC=CCC=CCC=CCC=CCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate?
The InChIKey is OINCWUJSLZOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3Si/c1-27(2,3)31(5,6)30-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26(28)29-4/h7,9-10,12-13,15-16,18H,8,11,14,17,19-25H2,1-6H3.
What are the key properties of methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate?
methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate has a molecular weight of 448.76 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 85096383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).