methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate

C22H42O3Si — CID 5366405

IUPACmethyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate
SMILESCOC(=O)CCCCCCC/C=C/C/C=C/CCCCCO[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/c1-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-26(2,3)4/h5-6,9,11H,7-8,10,12-21H2,1-4H3/b6-5+,11-9+
InChIKeyPXCVUVNYVTZSNY-ZMLXFWSASA-N
MW382.66 g/mol
LogP6.80
Rot. Bonds17

About methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate

methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate (PubChem CID 5366405) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate
PubChem CID5366405
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Namemethyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate
SMILESCOC(=O)CCCCCCC/C=C/C/C=C/CCCCCO[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/c1-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-26(2,3)4/h5-6,9,11H,7-8,10,12-21H2,1-4H3/b6-5+,11-9+
InChIKeyPXCVUVNYVTZSNY-ZMLXFWSASA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.80
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate?
The IUPAC name of methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate (CID 5366405) is methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate.
What is the SMILES notation for methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate?
The canonical SMILES for methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate is COC(=O)CCCCCCC/C=C/C/C=C/CCCCCO[Si](C)(C)C.
What is the InChIKey of methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate?
The InChIKey is PXCVUVNYVTZSNY-ZMLXFWSASA-N. The full InChI is InChI=1S/C22H42O3Si/c1-24-22(23)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25-26(2,3)4/h5-6,9,11H,7-8,10,12-21H2,1-4H3/b6-5+,11-9+.
What are the key properties of methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate?
methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate has a molecular weight of 382.66 g/mol, XLogP of 6.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,12E)-18-trimethylsilyloxyoctadeca-9,12-dienoate is sourced from PubChem (CID 5366405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).