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

C29H48O4Si — CID 87513005

IUPACmethyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-8-9-18-22-27(33-34(6,7)29(2,3)4)23-20-17-15-13-11-10-12-14-16-19-21-26(30)24-25-28(31)32-5/h9-11,14-21,23,26-27,30H,8,12-13,22,24-25H2,1-7H3/b11-10+,16-14+,17-15+,18-9+,21-19+,23-20+
InChIKeyHKJVUGOWGCHXFO-HQGUTWFHSA-N
MW488.79 g/mol
LogP7.61
Rot. Bonds16

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

methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate (PubChem CID 87513005) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate.

Molecular Properties

Compound Namemethyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate
PubChem CID87513005
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Namemethyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-8-9-18-22-27(33-34(6,7)29(2,3)4)23-20-17-15-13-11-10-12-14-16-19-21-26(30)24-25-28(31)32-5/h9-11,14-21,23,26-27,30H,8,12-13,22,24-25H2,1-7H3/b11-10+,16-14+,17-15+,18-9+,21-19+,23-20+
InChIKeyHKJVUGOWGCHXFO-HQGUTWFHSA-N
XLogP7.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The IUPAC name of methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate (CID 87513005) is methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate.
What is the SMILES notation for methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The canonical SMILES for methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate is CC/C=C/CC(/C=C/C=C/C/C=C/C/C=C/C=C/C(O)CCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
The InChIKey is HKJVUGOWGCHXFO-HQGUTWFHSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-8-9-18-22-27(33-34(6,7)29(2,3)4)23-20-17-15-13-11-10-12-14-16-19-21-26(30)24-25-28(31)32-5/h9-11,14-21,23,26-27,30H,8,12-13,22,24-25H2,1-7H3/b11-10+,16-14+,17-15+,18-9+,21-19+,23-20+.
What are the key properties of methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate?
methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate has a molecular weight of 488.79 g/mol, XLogP of 7.61, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7E,10E,13E,15E,19E)-17-[tert-butyl(dimethyl)silyl]oxy-4-hydroxydocosa-5,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 87513005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).