ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate

C8H9F3O3 — CID 130224731

IUPACethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H9F3O3/c1-3-14-7(13)5(2)6(12)4-8(9,10)11/h2-4H2,1H3
InChIKeyGZYAMYOBZXBXHK-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.63
Rot. Bonds4

About ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate

ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate (PubChem CID 130224731) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate
PubChem CID130224731
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Nameethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C8H9F3O3/c1-3-14-7(13)5(2)6(12)4-8(9,10)11/h2-4H2,1H3
InChIKeyGZYAMYOBZXBXHK-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate (CID 130224731) is ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate is C=C(C(=O)CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate?
The InChIKey is GZYAMYOBZXBXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-3-14-7(13)5(2)6(12)4-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate?
ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate has a molecular weight of 210.15 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-2-methylidene-3-oxopentanoate is sourced from PubChem (CID 130224731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).