3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid

C26H54O3Si — CID 19373229

IUPAC3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28)29-30(5,6)26(2,3)4/h24H,7-23H2,1-6H3,(H,27,28)
InChIKeyATDTUDJCIPGSOV-UHFFFAOYSA-N
MW442.80 g/mol
LogP9.11
Rot. Bonds20

About 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid

3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid (PubChem CID 19373229) has the molecular formula C26H54O3Si and a molecular weight of 442.80 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid
PubChem CID19373229
Molecular FormulaC26H54O3Si
Molecular Weight442.80 g/mol
Exact Mass442.38
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28)29-30(5,6)26(2,3)4/h24H,7-23H2,1-6H3,(H,27,28)
InChIKeyATDTUDJCIPGSOV-UHFFFAOYSA-N
XLogP9.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid (CID 19373229) is 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid is CCCCCCCCCCCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid?
The InChIKey is ATDTUDJCIPGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28)29-30(5,6)26(2,3)4/h24H,7-23H2,1-6H3,(H,27,28).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid?
3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid has a molecular weight of 442.80 g/mol, XLogP of 9.11, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxyicosanoic acid is sourced from PubChem (CID 19373229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).