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

C26H39F3O5S — CID 58792342

IUPACethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(/CC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H39F3O5S/c1-7-33-25(30)19-24(34-35(31,32)26(27,28)29)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17,19H,7-10,12,14,16,18H2,1-6H3/b22-13+,23-15-,24-19-
InChIKeyZHNWARYNXUXWLQ-MBDJOFSDSA-N
MW520.65 g/mol
LogP7.84
Rot. Bonds15

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

ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate (PubChem CID 58792342) has the molecular formula C26H39F3O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
PubChem CID58792342
Molecular FormulaC26H39F3O5S
Molecular Weight520.65 g/mol
Exact Mass520.25
IUPAC Nameethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(/CC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H39F3O5S/c1-7-33-25(30)19-24(34-35(31,32)26(27,28)29)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17,19H,7-10,12,14,16,18H2,1-6H3/b22-13+,23-15-,24-19-
InChIKeyZHNWARYNXUXWLQ-MBDJOFSDSA-N
XLogP7.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.84
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,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate (CID 58792342) is ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate is CCOC(=O)/C=C(/CC/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)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
The InChIKey is ZHNWARYNXUXWLQ-MBDJOFSDSA-N. The full InChI is InChI=1S/C26H39F3O5S/c1-7-33-25(30)19-24(34-35(31,32)26(27,28)29)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17,19H,7-10,12,14,16,18H2,1-6H3/b22-13+,23-15-,24-19-.
What are the key properties of ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate?
ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate has a molecular weight of 520.65 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 58792342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).