(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene

C10H13F3O — CID 126745211

IUPAC(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene
SMILESC=CC/C(=C\C=C(C)C)OC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-5-9(7-6-8(2)3)14-10(11,12)13/h4,6-7H,1,5H2,2-3H3/b9-7+
InChIKeyQZTVJULPWMMMAB-VQHVLOKHSA-N
MW206.21 g/mol
LogP3.95
Rot. Bonds4

About (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene

(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene (PubChem CID 126745211) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene.

Molecular Properties

Compound Name(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene
PubChem CID126745211
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene
SMILESC=CC/C(=C\C=C(C)C)OC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-4-5-9(7-6-8(2)3)14-10(11,12)13/h4,6-7H,1,5H2,2-3H3/b9-7+
InChIKeyQZTVJULPWMMMAB-VQHVLOKHSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.95
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 (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene?
The IUPAC name of (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene (CID 126745211) is (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene.
What is the SMILES notation for (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene?
The canonical SMILES for (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene is C=CC/C(=C\C=C(C)C)OC(F)(F)F.
What is the InChIKey of (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene?
The InChIKey is QZTVJULPWMMMAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H13F3O/c1-4-5-9(7-6-8(2)3)14-10(11,12)13/h4,6-7H,1,5H2,2-3H3/b9-7+.
What are the key properties of (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene?
(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene has a molecular weight of 206.21 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene is sourced from PubChem (CID 126745211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).