(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene

C15H14F6O — CID 145159682

IUPAC(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene
SMILESC=C/C=C(\C(=C)OC(=C)/C(=C\C(=C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6O/c1-6-7-12(14(16,17)18)10(4)22-11(5)13(8-9(2)3)15(19,20)21/h6-8H,1-2,4-5H2,3H3/b12-7+,13-8+
InChIKeyMLYPWWMSEDJXNI-INOXDZRUSA-N
MW324.26 g/mol
LogP5.77
Rot. Bonds6

About (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene

(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene (PubChem CID 145159682) has the molecular formula C15H14F6O and a molecular weight of 324.26 g/mol. Its IUPAC name is (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene
PubChem CID145159682
Molecular FormulaC15H14F6O
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene
SMILESC=C/C=C(\C(=C)OC(=C)/C(=C\C(=C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6O/c1-6-7-12(14(16,17)18)10(4)22-11(5)13(8-9(2)3)15(19,20)21/h6-8H,1-2,4-5H2,3H3/b12-7+,13-8+
InChIKeyMLYPWWMSEDJXNI-INOXDZRUSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.26
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene?
The IUPAC name of (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene (CID 145159682) is (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene.
What is the SMILES notation for (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene?
The canonical SMILES for (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene is C=C/C=C(\C(=C)OC(=C)/C(=C\C(=C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene?
The InChIKey is MLYPWWMSEDJXNI-INOXDZRUSA-N. The full InChI is InChI=1S/C15H14F6O/c1-6-7-12(14(16,17)18)10(4)22-11(5)13(8-9(2)3)15(19,20)21/h6-8H,1-2,4-5H2,3H3/b12-7+,13-8+.
What are the key properties of (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene?
(3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene has a molecular weight of 324.26 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-(trifluoromethyl)-2-[(3E)-3-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyhexa-1,3,5-triene is sourced from PubChem (CID 145159682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).