methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate

C23H46O4Si — CID 5374381

IUPACmethyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C)C(C/C=C/CCCCCCCC(=O)OC)OC
InChIInChI=1S/C23H46O4Si/c1-7-8-15-19-22(27-28(4,5)6)21(25-2)18-16-13-11-9-10-12-14-17-20-23(24)26-3/h13,16,21-22H,7-12,14-15,17-20H2,1-6H3/b16-13+
InChIKeyMFAQJJHSPYTDNA-DTQAZKPQSA-N
MW414.70 g/mol
LogP6.65
Rot. Bonds18

About methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate

methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate (PubChem CID 5374381) has the molecular formula C23H46O4Si and a molecular weight of 414.70 g/mol. Its IUPAC name is methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate
PubChem CID5374381
Molecular FormulaC23H46O4Si
Molecular Weight414.70 g/mol
Exact Mass414.32
IUPAC Namemethyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C)C(C/C=C/CCCCCCCC(=O)OC)OC
InChIInChI=1S/C23H46O4Si/c1-7-8-15-19-22(27-28(4,5)6)21(25-2)18-16-13-11-9-10-12-14-17-20-23(24)26-3/h13,16,21-22H,7-12,14-15,17-20H2,1-6H3/b16-13+
InChIKeyMFAQJJHSPYTDNA-DTQAZKPQSA-N
XLogP6.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Triolein
CID 5497163
Trilinolein
CID 5322095
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890
1,2-Dioleoyl-3-palmitoylglycerol
CID 25240174
Triglyceride OLO,sn
CID 10854964
Glyceryl Triacetyl Ricinoleate
CID 22833298
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
1,3-Distearoyl-2-oleoylglycerol
CID 13183956

Frequently Asked Questions

What is the IUPAC name of methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate?
The IUPAC name of methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate (CID 5374381) is methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate.
What is the SMILES notation for methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate?
The canonical SMILES for methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate is CCCCCC(O[Si](C)(C)C)C(C/C=C/CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate?
The InChIKey is MFAQJJHSPYTDNA-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H46O4Si/c1-7-8-15-19-22(27-28(4,5)6)21(25-2)18-16-13-11-9-10-12-14-17-20-23(24)26-3/h13,16,21-22H,7-12,14-15,17-20H2,1-6H3/b16-13+.
What are the key properties of methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate?
methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate has a molecular weight of 414.70 g/mol, XLogP of 6.65, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-methoxy-13-trimethylsilyloxyoctadec-9-enoate is sourced from PubChem (CID 5374381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).