(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene

C10H13F3O — CID 89119646

IUPAC(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC/C(=C\C(=C)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(10(11,12)13)7-8(3)14-5-2/h4,7H,1,3,5-6H2,2H3/b9-7+
InChIKeyZLCODFZSOSHSMB-VQHVLOKHSA-N
MW206.21 g/mol
LogP3.60
Rot. Bonds5

About (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene

(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene (PubChem CID 89119646) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
PubChem CID89119646
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC/C(=C\C(=C)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-6-9(10(11,12)13)7-8(3)14-5-2/h4,7H,1,3,5-6H2,2H3/b9-7+
InChIKeyZLCODFZSOSHSMB-VQHVLOKHSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene?
The IUPAC name of (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene (CID 89119646) is (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene.
What is the SMILES notation for (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene?
The canonical SMILES for (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene is C=CC/C(=C\C(=C)OCC)C(F)(F)F.
What is the InChIKey of (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene?
The InChIKey is ZLCODFZSOSHSMB-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H13F3O/c1-4-6-9(10(11,12)13)7-8(3)14-5-2/h4,7H,1,3,5-6H2,2H3/b9-7+.
What are the key properties of (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene?
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene has a molecular weight of 206.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene is sourced from PubChem (CID 89119646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).