(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene

C12H19F3O — CID 121015260

IUPAC(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=C(C)CCC/C=C(\C)COCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-10(2)6-4-5-7-11(3)8-16-9-12(13,14)15/h7H,1,4-6,8-9H2,2-3H3/b11-7+
InChIKeyIYBWRIFDLYWWBU-YRNVUSSQSA-N
MW236.28 g/mol
LogP4.26
Rot. Bonds7

About (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene

(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene (PubChem CID 121015260) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene.

Molecular Properties

Compound Name(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
PubChem CID121015260
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=C(C)CCC/C=C(\C)COCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-10(2)6-4-5-7-11(3)8-16-9-12(13,14)15/h7H,1,4-6,8-9H2,2-3H3/b11-7+
InChIKeyIYBWRIFDLYWWBU-YRNVUSSQSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-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 (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The IUPAC name of (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene (CID 121015260) is (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene.
What is the SMILES notation for (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The canonical SMILES for (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene is C=C(C)CCC/C=C(\C)COCC(F)(F)F.
What is the InChIKey of (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The InChIKey is IYBWRIFDLYWWBU-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H19F3O/c1-10(2)6-4-5-7-11(3)8-16-9-12(13,14)15/h7H,1,4-6,8-9H2,2-3H3/b11-7+.
What are the key properties of (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
(6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene has a molecular weight of 236.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene is sourced from PubChem (CID 121015260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).