4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene

C8H9F3O — CID 144961399

IUPAC4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene
SMILESC=C=C(OCC(F)(F)F)C(=C)C
InChIInChI=1S/C8H9F3O/c1-4-7(6(2)3)12-5-8(9,10)11/h1-2,5H2,3H3
InChIKeyHQUFBFDDBSPVOZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.81
Rot. Bonds3

About 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene

4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene (PubChem CID 144961399) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene
PubChem CID144961399
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene
SMILESC=C=C(OCC(F)(F)F)C(=C)C
InChIInChI=1S/C8H9F3O/c1-4-7(6(2)3)12-5-8(9,10)11/h1-2,5H2,3H3
InChIKeyHQUFBFDDBSPVOZ-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.81
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 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene (CID 144961399) is 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene is C=C=C(OCC(F)(F)F)C(=C)C.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene?
The InChIKey is HQUFBFDDBSPVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-4-7(6(2)3)12-5-8(9,10)11/h1-2,5H2,3H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene?
4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene has a molecular weight of 178.15 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethoxy)penta-1,2,4-triene is sourced from PubChem (CID 144961399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).