ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate

C21H31F3O5S — CID 58792343

IUPACethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\CC=C(C)C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H31F3O5S/c1-6-28-20(25)15-19(29-30(26,27)21(22,23)24)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13,15H,6-8,10,12,14H2,1-5H3/b18-11-,19-15-
InChIKeyAAGSQUCXFFGSRT-PCCVJEDISA-N
MW452.54 g/mol
LogP6.11
Rot. Bonds12

About ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate

ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate (PubChem CID 58792343) has the molecular formula C21H31F3O5S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
PubChem CID58792343
Molecular FormulaC21H31F3O5S
Molecular Weight452.54 g/mol
Exact Mass452.18
IUPAC Nameethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\CC=C(C)C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H31F3O5S/c1-6-28-20(25)15-19(29-30(26,27)21(22,23)24)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13,15H,6-8,10,12,14H2,1-5H3/b18-11-,19-15-
InChIKeyAAGSQUCXFFGSRT-PCCVJEDISA-N
XLogP6.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate (CID 58792343) is ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate is CCOC(=O)/C=C(/CC/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)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The InChIKey is AAGSQUCXFFGSRT-PCCVJEDISA-N. The full InChI is InChI=1S/C21H31F3O5S/c1-6-28-20(25)15-19(29-30(26,27)21(22,23)24)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13,15H,6-8,10,12,14H2,1-5H3/b18-11-,19-15-.
What are the key properties of ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate has a molecular weight of 452.54 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6Z)-11-methyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate is sourced from PubChem (CID 58792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).