ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate

C19H27F3O6S — CID 123852790

IUPACethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate
SMILESCCOC(=O)CC(=O)C=C(CCC=C(C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H27F3O6S/c1-5-27-18(24)13-16(23)12-17(28-29(25,26)19(20,21)22)11-7-10-15(4)9-6-8-14(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3
InChIKeyZAGDEOVBUKVXAX-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.73
Rot. Bonds12

About ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate

ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate (PubChem CID 123852790) has the molecular formula C19H27F3O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate.

Molecular Properties

Compound Nameethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate
PubChem CID123852790
Molecular FormulaC19H27F3O6S
Molecular Weight440.48 g/mol
Exact Mass440.15
IUPAC Nameethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate
SMILESCCOC(=O)CC(=O)C=C(CCC=C(C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H27F3O6S/c1-5-27-18(24)13-16(23)12-17(28-29(25,26)19(20,21)22)11-7-10-15(4)9-6-8-14(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3
InChIKeyZAGDEOVBUKVXAX-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 101116690
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
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
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 (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 (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997

Frequently Asked Questions

What is the IUPAC name of ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate?
The IUPAC name of ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate (CID 123852790) is ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate.
What is the SMILES notation for ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate?
The canonical SMILES for ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate is CCOC(=O)CC(=O)C=C(CCC=C(C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate?
The InChIKey is ZAGDEOVBUKVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O6S/c1-5-27-18(24)13-16(23)12-17(28-29(25,26)19(20,21)22)11-7-10-15(4)9-6-8-14(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3.
What are the key properties of ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate?
ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate has a molecular weight of 440.48 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate is sourced from PubChem (CID 123852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).