5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

C11H13F3O — CID 18469472

IUPAC5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCC)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C11H13F3O/c1-3-10(15-4-2)7-5-6-9(8-10)11(12,13)14/h3,5-7H,1,4,8H2,2H3
InChIKeyZDOVQFAXNTXZIB-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.40
Rot. Bonds3

About 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18469472) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18469472
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCC)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C11H13F3O/c1-3-10(15-4-2)7-5-6-9(8-10)11(12,13)14/h3,5-7H,1,4,8H2,2H3
InChIKeyZDOVQFAXNTXZIB-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 18469472) is 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is C=CC1(OCC)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZDOVQFAXNTXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-3-10(15-4-2)7-5-6-9(8-10)11(12,13)14/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 218.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-5-ethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18469472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).