ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate

C17H25F3O5S — CID 10971343

IUPACethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H25F3O5S/c1-5-24-16(21)12-15(25-26(22,23)17(18,19)20)11-7-10-14(4)9-6-8-13(2)3/h8,10,12H,5-7,9,11H2,1-4H3/b14-10+,15-12-
InChIKeySFSGKSYHCVVUHP-DZKMRSEMSA-N
MW398.44 g/mol
LogP4.77
Rot. Bonds10

About ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate

ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate (PubChem CID 10971343) has the molecular formula C17H25F3O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
PubChem CID10971343
Molecular FormulaC17H25F3O5S
Molecular Weight398.44 g/mol
Exact Mass398.14
IUPAC Nameethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H25F3O5S/c1-5-24-16(21)12-15(25-26(22,23)17(18,19)20)11-7-10-14(4)9-6-8-13(2)3/h8,10,12H,5-7,9,11H2,1-4H3/b14-10+,15-12-
InChIKeySFSGKSYHCVVUHP-DZKMRSEMSA-N
XLogP4.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.77
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,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate (CID 10971343) is ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate is CCOC(=O)/C=C(/CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
The InChIKey is SFSGKSYHCVVUHP-DZKMRSEMSA-N. The full InChI is InChI=1S/C17H25F3O5S/c1-5-24-16(21)12-15(25-26(22,23)17(18,19)20)11-7-10-14(4)9-6-8-13(2)3/h8,10,12H,5-7,9,11H2,1-4H3/b14-10+,15-12-.
What are the key properties of ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate?
ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate has a molecular weight of 398.44 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6E)-7,11-dimethyl-3-(trifluoromethylsulfonyloxy)dodeca-2,6,10-trienoate is sourced from PubChem (CID 10971343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).