(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene

C11H17F3O — CID 143588618

IUPAC(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
SMILESC/C=C(\C=C(CC)CC)OCC(F)(F)F
InChIInChI=1S/C11H17F3O/c1-4-9(5-2)7-10(6-3)15-8-11(12,13)14/h6-7H,4-5,8H2,1-3H3/b10-6+
InChIKeyPTMHEESJXYOPKY-UXBLZVDNSA-N
MW222.25 g/mol
LogP4.22
Rot. Bonds5

About (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene

(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene (PubChem CID 143588618) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene.

Molecular Properties

Compound Name(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
PubChem CID143588618
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
SMILESC/C=C(\C=C(CC)CC)OCC(F)(F)F
InChIInChI=1S/C11H17F3O/c1-4-9(5-2)7-10(6-3)15-8-11(12,13)14/h6-7H,4-5,8H2,1-3H3/b10-6+
InChIKeyPTMHEESJXYOPKY-UXBLZVDNSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 54.22
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)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The IUPAC name of (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene (CID 143588618) is (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene.
What is the SMILES notation for (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The canonical SMILES for (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene is C/C=C(\C=C(CC)CC)OCC(F)(F)F.
What is the InChIKey of (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The InChIKey is PTMHEESJXYOPKY-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H17F3O/c1-4-9(5-2)7-10(6-3)15-8-11(12,13)14/h6-7H,4-5,8H2,1-3H3/b10-6+.
What are the key properties of (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene has a molecular weight of 222.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene is sourced from PubChem (CID 143588618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).