4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene

C11H17F3O — CID 123721486

IUPAC4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
SMILESCCC=C(OCC)C(=C(C)C)C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-5-7-9(15-6-2)10(8(3)4)11(12,13)14/h7H,5-6H2,1-4H3
InChIKeyMCFDMOATKZINLX-UHFFFAOYSA-N
MW222.25 g/mol
LogP4.22
Rot. Bonds4

About 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene

4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene (PubChem CID 123721486) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene.

Molecular Properties

Compound Name4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
PubChem CID123721486
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
SMILESCCC=C(OCC)C(=C(C)C)C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-5-7-9(15-6-2)10(8(3)4)11(12,13)14/h7H,5-6H2,1-4H3
InChIKeyMCFDMOATKZINLX-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene?
The IUPAC name of 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene (CID 123721486) is 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene.
What is the SMILES notation for 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene?
The canonical SMILES for 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene is CCC=C(OCC)C(=C(C)C)C(F)(F)F.
What is the InChIKey of 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene?
The InChIKey is MCFDMOATKZINLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O/c1-5-7-9(15-6-2)10(8(3)4)11(12,13)14/h7H,5-6H2,1-4H3.
What are the key properties of 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene?
4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene has a molecular weight of 222.25 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene is sourced from PubChem (CID 123721486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).