(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid

C28H46O3Si — CID 87513050

IUPAC(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O3Si/c1-7-8-20-23-26(31-32(5,6)28(2,3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-27(29)30/h8,10-13,16-21,24,26H,7,9,14-15,22-23,25H2,1-6H3,(H,29,30)/b12-10+,13-11+,18-16+,19-17+,20-8+,24-21+
InChIKeyCWJLJDYCLUWKAG-JPRHKKNQSA-N
MW458.76 g/mol
LogP8.55
Rot. Bonds16

About (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid

(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid (PubChem CID 87513050) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid
PubChem CID87513050
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Name(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O3Si/c1-7-8-20-23-26(31-32(5,6)28(2,3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-27(29)30/h8,10-13,16-21,24,26H,7,9,14-15,22-23,25H2,1-6H3,(H,29,30)/b12-10+,13-11+,18-16+,19-17+,20-8+,24-21+
InChIKeyCWJLJDYCLUWKAG-JPRHKKNQSA-N
XLogP8.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid?
The IUPAC name of (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid (CID 87513050) is (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid.
What is the SMILES notation for (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid?
The canonical SMILES for (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid is CC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid?
The InChIKey is CWJLJDYCLUWKAG-JPRHKKNQSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-7-8-20-23-26(31-32(5,6)28(2,3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-27(29)30/h8,10-13,16-21,24,26H,7,9,14-15,22-23,25H2,1-6H3,(H,29,30)/b12-10+,13-11+,18-16+,19-17+,20-8+,24-21+.
What are the key properties of (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid?
(4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid has a molecular weight of 458.76 g/mol, XLogP of 8.55, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid is sourced from PubChem (CID 87513050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).