(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene

C13H16F6O2S — CID 118400659

IUPAC(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene
SMILESCC(C)=CCC/C(C)=C/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F6O2S/c1-9(2)5-4-6-10(3)7-8-11(12(14,15)16)22(20,21)13(17,18)19/h5,7-8H,4,6H2,1-3H3/b10-7+,11-8-
InChIKeyXYUAJONCFPNKEE-WAKDDQPJSA-N
MW350.32 g/mol
LogP5.06
Rot. Bonds5

About (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene

(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene (PubChem CID 118400659) has the molecular formula C13H16F6O2S and a molecular weight of 350.32 g/mol. Its IUPAC name is (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene.

Molecular Properties

Compound Name(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene
PubChem CID118400659
Molecular FormulaC13H16F6O2S
Molecular Weight350.32 g/mol
Exact Mass350.08
IUPAC Name(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene
SMILESCC(C)=CCC/C(C)=C/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F6O2S/c1-9(2)5-4-6-10(3)7-8-11(12(14,15)16)22(20,21)13(17,18)19/h5,7-8H,4,6H2,1-3H3/b10-7+,11-8-
InChIKeyXYUAJONCFPNKEE-WAKDDQPJSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.32
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene?
The IUPAC name of (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene (CID 118400659) is (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene.
What is the SMILES notation for (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene?
The canonical SMILES for (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene is CC(C)=CCC/C(C)=C/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene?
The InChIKey is XYUAJONCFPNKEE-WAKDDQPJSA-N. The full InChI is InChI=1S/C13H16F6O2S/c1-9(2)5-4-6-10(3)7-8-11(12(14,15)16)22(20,21)13(17,18)19/h5,7-8H,4,6H2,1-3H3/b10-7+,11-8-.
What are the key properties of (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene?
(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene has a molecular weight of 350.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene is sourced from PubChem (CID 118400659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).