(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene

C13H17F3O — CID 155467976

IUPAC(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene
SMILESC=CC(=C/C(CC)=C(\C)OC)/C=C/C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-5-11(7-8-13(14,15)16)9-12(6-2)10(3)17-4/h5,7-9H,1,6H2,2-4H3/b8-7+,11-9-,12-10+
InChIKeyZGRPAFKOABWIEH-OWKRJACHSA-N
MW246.27 g/mol
LogP4.55
Rot. Bonds5

About (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene

(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene (PubChem CID 155467976) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene
PubChem CID155467976
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene
SMILESC=CC(=C/C(CC)=C(\C)OC)/C=C/C(F)(F)F
InChIInChI=1S/C13H17F3O/c1-5-11(7-8-13(14,15)16)9-12(6-2)10(3)17-4/h5,7-9H,1,6H2,2-4H3/b8-7+,11-9-,12-10+
InChIKeyZGRPAFKOABWIEH-OWKRJACHSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.55
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 (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene?
The IUPAC name of (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene (CID 155467976) is (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene.
What is the SMILES notation for (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene?
The canonical SMILES for (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene is C=CC(=C/C(CC)=C(\C)OC)/C=C/C(F)(F)F.
What is the InChIKey of (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene?
The InChIKey is ZGRPAFKOABWIEH-OWKRJACHSA-N. The full InChI is InChI=1S/C13H17F3O/c1-5-11(7-8-13(14,15)16)9-12(6-2)10(3)17-4/h5,7-9H,1,6H2,2-4H3/b8-7+,11-9-,12-10+.
What are the key properties of (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene?
(2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene has a molecular weight of 246.27 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-4-ethenyl-6-ethyl-1,1,1-trifluoro-7-methoxyocta-2,4,6-triene is sourced from PubChem (CID 155467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).