methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate

C22H40O3Si — CID 5366716

IUPACmethyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate
SMILESCCCCCC/C=C/C#CC(CCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H40O3Si/c1-6-7-8-9-10-11-12-15-18-21(25-26(3,4)5)19-16-13-14-17-20-22(23)24-2/h11-12,21H,6-10,13-14,16-17,19-20H2,1-5H3/b12-11+
InChIKeyMNGLXYHVDHNMFV-VAWYXSNFSA-N
MW380.65 g/mol
LogP6.25
Rot. Bonds14

About methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate

methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate (PubChem CID 5366716) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate.

Molecular Properties

Compound Namemethyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate
PubChem CID5366716
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Namemethyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate
SMILESCCCCCC/C=C/C#CC(CCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H40O3Si/c1-6-7-8-9-10-11-12-15-18-21(25-26(3,4)5)19-16-13-14-17-20-22(23)24-2/h11-12,21H,6-10,13-14,16-17,19-20H2,1-5H3/b12-11+
InChIKeyMNGLXYHVDHNMFV-VAWYXSNFSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.25
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate?
The IUPAC name of methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate (CID 5366716) is methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate.
What is the SMILES notation for methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate?
The canonical SMILES for methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate is CCCCCC/C=C/C#CC(CCCCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate?
The InChIKey is MNGLXYHVDHNMFV-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-6-7-8-9-10-11-12-15-18-21(25-26(3,4)5)19-16-13-14-17-20-22(23)24-2/h11-12,21H,6-10,13-14,16-17,19-20H2,1-5H3/b12-11+.
What are the key properties of methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate?
methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate has a molecular weight of 380.65 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-trimethylsilyloxyoctadec-11-en-9-ynoate is sourced from PubChem (CID 5366716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).