(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene

C15H23F3S — CID 134389736

IUPAC(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene
SMILESC=C(C)/C(C)=C(\C=C(/C)CCCCC)SC(F)(F)F
InChIInChI=1S/C15H23F3S/c1-6-7-8-9-12(4)10-14(13(5)11(2)3)19-15(16,17)18/h10H,2,6-9H2,1,3-5H3/b12-10+,14-13+
InChIKeyNAHHEXPUUIJMAK-HBKPYOMSSA-N
MW292.41 g/mol
LogP6.62
Rot. Bonds7

About (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene

(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene (PubChem CID 134389736) has the molecular formula C15H23F3S and a molecular weight of 292.41 g/mol. Its IUPAC name is (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene
PubChem CID134389736
Molecular FormulaC15H23F3S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene
SMILESC=C(C)/C(C)=C(\C=C(/C)CCCCC)SC(F)(F)F
InChIInChI=1S/C15H23F3S/c1-6-7-8-9-12(4)10-14(13(5)11(2)3)19-15(16,17)18/h10H,2,6-9H2,1,3-5H3/b12-10+,14-13+
InChIKeyNAHHEXPUUIJMAK-HBKPYOMSSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene?
The IUPAC name of (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene (CID 134389736) is (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene.
What is the SMILES notation for (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene?
The canonical SMILES for (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene is C=C(C)/C(C)=C(\C=C(/C)CCCCC)SC(F)(F)F.
What is the InChIKey of (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene?
The InChIKey is NAHHEXPUUIJMAK-HBKPYOMSSA-N. The full InChI is InChI=1S/C15H23F3S/c1-6-7-8-9-12(4)10-14(13(5)11(2)3)19-15(16,17)18/h10H,2,6-9H2,1,3-5H3/b12-10+,14-13+.
What are the key properties of (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene?
(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene has a molecular weight of 292.41 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene is sourced from PubChem (CID 134389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).