6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene

C17H21F3O2 — CID 123246166

IUPAC6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=CC(C)=CC=C(C)OC(C=C)=CC(OC(F)(F)F)=C(C)C
InChIInChI=1S/C17H21F3O2/c1-7-13(5)9-10-14(6)21-15(8-2)11-16(12(3)4)22-17(18,19)20/h7-11H,1-2H2,3-6H3
InChIKeyWSSIDZVTHJCQRT-UHFFFAOYSA-N
MW314.35 g/mol
LogP5.94
Rot. Bonds7

About 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene

6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 123246166) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID123246166
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=CC(C)=CC=C(C)OC(C=C)=CC(OC(F)(F)F)=C(C)C
InChIInChI=1S/C17H21F3O2/c1-7-13(5)9-10-14(6)21-15(8-2)11-16(12(3)4)22-17(18,19)20/h7-11H,1-2H2,3-6H3
InChIKeyWSSIDZVTHJCQRT-UHFFFAOYSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene (CID 123246166) is 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene is C=CC(C)=CC=C(C)OC(C=C)=CC(OC(F)(F)F)=C(C)C.
What is the InChIKey of 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is WSSIDZVTHJCQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-7-13(5)9-10-14(6)21-15(8-2)11-16(12(3)4)22-17(18,19)20/h7-11H,1-2H2,3-6H3.
What are the key properties of 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene?
6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 314.35 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(5-methylhepta-2,4,6-trien-2-yloxy)-5-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 123246166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).