3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid

C26H50O3Si — CID 123474144

IUPAC3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O3Si/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/h11-12,14-15,24H,7-10,13,16-23H2,1-6H3,(H,27,28)
InChIKeyUDDRJRGWTMLHEQ-UHFFFAOYSA-N
MW438.77 g/mol
LogP8.66
Rot. Bonds18

About 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid

3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid (PubChem CID 123474144) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid
PubChem CID123474144
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O3Si/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/h11-12,14-15,24H,7-10,13,16-23H2,1-6H3,(H,27,28)
InChIKeyUDDRJRGWTMLHEQ-UHFFFAOYSA-N
XLogP8.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 58.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8Z-decen-4,6-diynoic acid
CID 44256501
3-[(Z)-dodec-5-enoyl]oxydecanoic acid
CID 140421437
(13s,9e,11e)-13-t-Butyldimethylsilyloxy-9,11-tetradecadienoic acid
CID 129706221
3-Hydroxy-9,11-octadecadienoic acid
CID 85139528
(Z)-3-Hydroxy-9-octadecenoic Acid
CID 88331301
3-Hydroxy-trans-11-octadecenoic acid
CID 101967403
Tms-oleic acid
CID 129726792
3-Hydroxyicos-11-enoic acid
CID 170920735
Fahfa(10:0/3-O-14:1(7Z))
CID 171120162
Fahfa(10:0/3-O-16:1(9Z)
CID 171120163
Fahfa(12:1(5Z)/3-O-12:0)
CID 171120167
Fahfa(12:1(5Z)/3-O-8:0)
CID 171120168

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid (CID 123474144) is 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid is CCCCCC=CCC=CCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid?
The InChIKey is UDDRJRGWTMLHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3Si/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/h11-12,14-15,24H,7-10,13,16-23H2,1-6H3,(H,27,28).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid?
3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoic acid has a molecular weight of 438.77 g/mol, XLogP of 8.66, 18 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]oxyicosa-11,14-dienoic acid is sourced from PubChem (CID 123474144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).