(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene

C16H25F3O2S — CID 10914716

IUPAC(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H25F3O2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-22(20,21)16(17,18)19/h7,9,11H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKeyXROJEXNSTCFEIB-YFVJMOTDSA-N
MW338.44 g/mol
LogP5.34
Rot. Bonds8

About (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene

(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene (PubChem CID 10914716) has the molecular formula C16H25F3O2S and a molecular weight of 338.44 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
PubChem CID10914716
Molecular FormulaC16H25F3O2S
Molecular Weight338.44 g/mol
Exact Mass338.15
IUPAC Name(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H25F3O2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-22(20,21)16(17,18)19/h7,9,11H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKeyXROJEXNSTCFEIB-YFVJMOTDSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134871983
[2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134872218
2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441900
2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441906
Geranyl sulfone
CID 10131962
Farnesyl sulfone
CID 53959402
1-(3,7-Dimethylocta-2,6-dienylsulfonyl)-3,7-dimethylocta-2,6-diene
CID 54194387
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 18786792
PMPMEase-IN L-28
CID 44232544
PMPMEase-IN L-23
CID 44256446
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene (CID 10914716) is (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene?
The InChIKey is XROJEXNSTCFEIB-YFVJMOTDSA-N. The full InChI is InChI=1S/C16H25F3O2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-22(20,21)16(17,18)19/h7,9,11H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene?
(2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene has a molecular weight of 338.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene is sourced from PubChem (CID 10914716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).