(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

C28H46O4Si — CID 87513303

IUPAC(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O4Si/c1-7-8-17-21-26(32-33(5,6)28(2,3)4)22-19-16-14-12-10-9-11-13-15-18-20-25(29)23-24-27(30)31/h8-10,13-20,22,25-26,29H,7,11-12,21,23-24H2,1-6H3,(H,30,31)/b10-9+,15-13+,16-14+,17-8+,20-18+,22-19+
InChIKeyNXTOZGQUEKQMHR-XHCMWSPJSA-N
MW474.76 g/mol
LogP7.52
Rot. Bonds16

About (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid (PubChem CID 87513303) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
PubChem CID87513303
Molecular FormulaC28H46O4Si
Molecular Weight474.76 g/mol
Exact Mass474.32
IUPAC Name(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O4Si/c1-7-8-17-21-26(32-33(5,6)28(2,3)4)22-19-16-14-12-10-9-11-13-15-18-20-25(29)23-24-27(30)31/h8-10,13-20,22,25-26,29H,7,11-12,21,23-24H2,1-6H3,(H,30,31)/b10-9+,15-13+,16-14+,17-8+,20-18+,22-19+
InChIKeyNXTOZGQUEKQMHR-XHCMWSPJSA-N
XLogP7.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The IUPAC name of (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid (CID 87513303) is (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid.
What is the SMILES notation for (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The canonical SMILES for (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid is CC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The InChIKey is NXTOZGQUEKQMHR-XHCMWSPJSA-N. The full InChI is InChI=1S/C28H46O4Si/c1-7-8-17-21-26(32-33(5,6)28(2,3)4)22-19-16-14-12-10-9-11-13-15-18-20-25(29)23-24-27(30)31/h8-10,13-20,22,25-26,29H,7,11-12,21,23-24H2,1-6H3,(H,30,31)/b10-9+,15-13+,16-14+,17-8+,20-18+,22-19+.
What are the key properties of (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
(5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid has a molecular weight of 474.76 g/mol, XLogP of 7.52, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid is sourced from PubChem (CID 87513303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).