trimethylsilyl (E)-octadec-13-enoate

C21H42O2Si — CID 91696380

IUPACtrimethylsilyl (E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C21H42O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h8-9H,5-7,10-20H2,1-4H3/b9-8+
InChIKeyRNVCFFQAHYGLBB-CMDGGOBGSA-N
MW354.65 g/mol
LogP7.40
Rot. Bonds16

About trimethylsilyl (E)-octadec-13-enoate

trimethylsilyl (E)-octadec-13-enoate (PubChem CID 91696380) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is trimethylsilyl (E)-octadec-13-enoate.

Molecular Properties

Compound Nametrimethylsilyl (E)-octadec-13-enoate
PubChem CID91696380
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Nametrimethylsilyl (E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C21H42O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h8-9H,5-7,10-20H2,1-4H3/b9-8+
InChIKeyRNVCFFQAHYGLBB-CMDGGOBGSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (E)-octadec-13-enoate?
The IUPAC name of trimethylsilyl (E)-octadec-13-enoate (CID 91696380) is trimethylsilyl (E)-octadec-13-enoate.
What is the SMILES notation for trimethylsilyl (E)-octadec-13-enoate?
The canonical SMILES for trimethylsilyl (E)-octadec-13-enoate is CCCC/C=C/CCCCCCCCCCCC(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (E)-octadec-13-enoate?
The InChIKey is RNVCFFQAHYGLBB-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H42O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h8-9H,5-7,10-20H2,1-4H3/b9-8+.
What are the key properties of trimethylsilyl (E)-octadec-13-enoate?
trimethylsilyl (E)-octadec-13-enoate has a molecular weight of 354.65 g/mol, XLogP of 7.40, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (E)-octadec-13-enoate is sourced from PubChem (CID 91696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).