methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate

C27H44O3Si — CID 134976599

IUPACmethyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
SMILESCCCCC/C=C\C=C\[C@@H](CC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-8-9-10-11-13-16-19-22-25(30-31(6,7)27(2,3)4)23-20-17-14-12-15-18-21-24-26(28)29-5/h13,16,19,22,25H,8-11,14,18,21,23-24H2,1-7H3/b16-13-,22-19+/t25-/m0/s1
InChIKeyIFIHUEMQMVUTHW-CDSCBFCKSA-N
MW444.73 g/mol
LogP7.20
Rot. Bonds12

About methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate

methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate (PubChem CID 134976599) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate.

Molecular Properties

Compound Namemethyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
PubChem CID134976599
Molecular FormulaC27H44O3Si
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Namemethyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
SMILESCCCCC/C=C\C=C\[C@@H](CC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-8-9-10-11-13-16-19-22-25(30-31(6,7)27(2,3)4)23-20-17-14-12-15-18-21-24-26(28)29-5/h13,16,19,22,25H,8-11,14,18,21,23-24H2,1-7H3/b16-13-,22-19+/t25-/m0/s1
InChIKeyIFIHUEMQMVUTHW-CDSCBFCKSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate?
The IUPAC name of methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate (CID 134976599) is methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate.
What is the SMILES notation for methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate?
The canonical SMILES for methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate is CCCCC/C=C\C=C\[C@@H](CC#CCC#CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate?
The InChIKey is IFIHUEMQMVUTHW-CDSCBFCKSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-8-9-10-11-13-16-19-22-25(30-31(6,7)27(2,3)4)23-20-17-14-12-15-18-21-24-26(28)29-5/h13,16,19,22,25H,8-11,14,18,21,23-24H2,1-7H3/b16-13-,22-19+/t25-/m0/s1.
What are the key properties of methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate?
methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate has a molecular weight of 444.73 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate is sourced from PubChem (CID 134976599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).