(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene

C11H17F3O — CID 121464247

IUPAC(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene
SMILESC=C(/C=C(\C)CCCC)OCC(F)(F)F
InChIInChI=1S/C11H17F3O/c1-4-5-6-9(2)7-10(3)15-8-11(12,13)14/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyQCZSMJWPMWISAX-VQHVLOKHSA-N
MW222.25 g/mol
LogP4.22
Rot. Bonds6

About (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene

(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene (PubChem CID 121464247) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene.

Molecular Properties

Compound Name(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene
PubChem CID121464247
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene
SMILESC=C(/C=C(\C)CCCC)OCC(F)(F)F
InChIInChI=1S/C11H17F3O/c1-4-5-6-9(2)7-10(3)15-8-11(12,13)14/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyQCZSMJWPMWISAX-VQHVLOKHSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene?
The IUPAC name of (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene (CID 121464247) is (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene.
What is the SMILES notation for (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene?
The canonical SMILES for (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene is C=C(/C=C(\C)CCCC)OCC(F)(F)F.
What is the InChIKey of (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene?
The InChIKey is QCZSMJWPMWISAX-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17F3O/c1-4-5-6-9(2)7-10(3)15-8-11(12,13)14/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene?
(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene has a molecular weight of 222.25 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene is sourced from PubChem (CID 121464247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).