(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene

C12H16F6O — CID 134172266

IUPAC(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene
SMILESCOC(C)/C(C)=C/C(=C\C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-7(9(3)19-4)5-10(12(16,17)18)6-8(2)11(13,14)15/h5-6,8-9H,1-4H3/b7-5+,10-6+
InChIKeyLPQCTQBRCWCTGV-YLNKAEQOSA-N
MW290.25 g/mol
LogP4.65
Rot. Bonds4

About (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene

(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene (PubChem CID 134172266) has the molecular formula C12H16F6O and a molecular weight of 290.25 g/mol. Its IUPAC name is (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene
PubChem CID134172266
Molecular FormulaC12H16F6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene
SMILESCOC(C)/C(C)=C/C(=C\C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-7(9(3)19-4)5-10(12(16,17)18)6-8(2)11(13,14)15/h5-6,8-9H,1-4H3/b7-5+,10-6+
InChIKeyLPQCTQBRCWCTGV-YLNKAEQOSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene?
The IUPAC name of (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene (CID 134172266) is (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene.
What is the SMILES notation for (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene?
The canonical SMILES for (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene is COC(C)/C(C)=C/C(=C\C(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene?
The InChIKey is LPQCTQBRCWCTGV-YLNKAEQOSA-N. The full InChI is InChI=1S/C12H16F6O/c1-7(9(3)19-4)5-10(12(16,17)18)6-8(2)11(13,14)15/h5-6,8-9H,1-4H3/b7-5+,10-6+.
What are the key properties of (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene?
(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene has a molecular weight of 290.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene is sourced from PubChem (CID 134172266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).