ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate

C13H13F3O3 — CID 59495448

IUPACethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(=C1C=C(C)C(=O)C(C)=C1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-4-19-12(18)10(13(14,15)16)9-5-7(2)11(17)8(3)6-9/h5-6H,4H2,1-3H3
InChIKeyHOEUEAMFYXDASU-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.88
Rot. Bonds2

About ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate

ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate (PubChem CID 59495448) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate
PubChem CID59495448
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(=C1C=C(C)C(=O)C(C)=C1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-4-19-12(18)10(13(14,15)16)9-5-7(2)11(17)8(3)6-9/h5-6H,4H2,1-3H3
InChIKeyHOEUEAMFYXDASU-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate (CID 59495448) is ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate is CCOC(=O)C(=C1C=C(C)C(=O)C(C)=C1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate?
The InChIKey is HOEUEAMFYXDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-4-19-12(18)10(13(14,15)16)9-5-7(2)11(17)8(3)6-9/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate?
ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate has a molecular weight of 274.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 59495448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).