ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate

C22H33F3O5S — CID 101116690

IUPACethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(/CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H33F3O5S/c1-6-29-21(26)16-20(30-31(27,28)22(23,24)25)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14,16H,6-9,11,13,15H2,1-5H3/b18-12+,19-14-,20-16-
InChIKeyQTXWWTGXELBACA-LTJJHALOSA-N
MW466.56 g/mol
LogP6.50
Rot. Bonds13

About ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate

ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate (PubChem CID 101116690) has the molecular formula C22H33F3O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
PubChem CID101116690
Molecular FormulaC22H33F3O5S
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Nameethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(/CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H33F3O5S/c1-6-29-21(26)16-20(30-31(27,28)22(23,24)25)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14,16H,6-9,11,13,15H2,1-5H3/b18-12+,19-14-,20-16-
InChIKeyQTXWWTGXELBACA-LTJJHALOSA-N
XLogP6.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate
CID 123852790
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
CID 87058093
lithium;sodium;azane;(5Z)-5-(2-bromoethylidene)-2,9-dimethyldeca-2,8-diene;(2Z,6E)-7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trien-1-ol;(1E)-1-ethoxybuta-1,3-diene-1,3-diolate;ethyl (2E,6Z)-3,11-dimethyl-7-(3-methylbut-2-enyl)dodeca-2,6,10-trienoate;ethyl (6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate;ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate;methane;phosphane;(2E,6Z,10E)-3,11,15-trimethyl-7-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraen-1-ol;hydrate
CID 158723778
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate (CID 101116690) is ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate is CCOC(=O)/C=C(/CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The InChIKey is QTXWWTGXELBACA-LTJJHALOSA-N. The full InChI is InChI=1S/C22H33F3O5S/c1-6-29-21(26)16-20(30-31(27,28)22(23,24)25)15-9-14-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,14,16H,6-9,11,13,15H2,1-5H3/b18-12+,19-14-,20-16-.
What are the key properties of ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate has a molecular weight of 466.56 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 101116690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).