(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene

C12H16F6O — CID 134172329

IUPAC(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene
SMILESCC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)C(C)OC
InChIInChI=1S/C12H16F6O/c1-4-9(8(2)19-3)7-10(12(16,17)18)5-6-11(13,14)15/h5,7-8H,4,6H2,1-3H3/b9-7+,10-5+
InChIKeyQSWOGYCEOVUDMS-JCVPOOLXSA-N
MW290.25 g/mol
LogP4.80
Rot. Bonds5

About (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene

(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene (PubChem CID 134172329) has the molecular formula C12H16F6O and a molecular weight of 290.25 g/mol. Its IUPAC name is (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene
PubChem CID134172329
Molecular FormulaC12H16F6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene
SMILESCC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)C(C)OC
InChIInChI=1S/C12H16F6O/c1-4-9(8(2)19-3)7-10(12(16,17)18)5-6-11(13,14)15/h5,7-8H,4,6H2,1-3H3/b9-7+,10-5+
InChIKeyQSWOGYCEOVUDMS-JCVPOOLXSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene?
The IUPAC name of (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene (CID 134172329) is (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene.
What is the SMILES notation for (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene?
The canonical SMILES for (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene is CC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)C(C)OC.
What is the InChIKey of (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene?
The InChIKey is QSWOGYCEOVUDMS-JCVPOOLXSA-N. The full InChI is InChI=1S/C12H16F6O/c1-4-9(8(2)19-3)7-10(12(16,17)18)5-6-11(13,14)15/h5,7-8H,4,6H2,1-3H3/b9-7+,10-5+.
What are the key properties of (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene?
(3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene has a molecular weight of 290.25 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-ethyl-1,1,1-trifluoro-7-methoxy-4-(trifluoromethyl)octa-3,5-diene is sourced from PubChem (CID 134172329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).