ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate

C12H17F3O5S — CID 58792336

IUPACethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate
SMILESCCOC(=O)/C=C(/CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-4-19-11(16)8-10(7-5-6-9(2)3)20-21(17,18)12(13,14)15/h6,8H,4-5,7H2,1-3H3/b10-8-
InChIKeyMYRNKXPHVJWUHM-NTMALXAHSA-N
MW330.32 g/mol
LogP3.05
Rot. Bonds7

About ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate

ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate (PubChem CID 58792336) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate
PubChem CID58792336
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Nameethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate
SMILESCCOC(=O)/C=C(/CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-4-19-11(16)8-10(7-5-6-9(2)3)20-21(17,18)12(13,14)15/h6,8H,4-5,7H2,1-3H3/b10-8-
InChIKeyMYRNKXPHVJWUHM-NTMALXAHSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.05
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)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate?
The IUPAC name of ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate (CID 58792336) is ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate is CCOC(=O)/C=C(/CCC=C(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate?
The InChIKey is MYRNKXPHVJWUHM-NTMALXAHSA-N. The full InChI is InChI=1S/C12H17F3O5S/c1-4-19-11(16)8-10(7-5-6-9(2)3)20-21(17,18)12(13,14)15/h6,8H,4-5,7H2,1-3H3/b10-8-.
What are the key properties of ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate?
ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate has a molecular weight of 330.32 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-7-methyl-3-(trifluoromethylsulfonyloxy)octa-2,6-dienoate is sourced from PubChem (CID 58792336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).