(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione

C8H9F3O3 — CID 6115942

IUPAC(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione
SMILESCCO/C=C(\C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3/b6-4+
InChIKeyOAKSAOZUARKSRJ-GQCTYLIASA-N
MW210.15 g/mol
LogP1.63
Rot. Bonds4

About (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione

(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione (PubChem CID 6115942) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione
PubChem CID6115942
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione
SMILESCCO/C=C(\C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3/b6-4+
InChIKeyOAKSAOZUARKSRJ-GQCTYLIASA-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
2,4-Pentanedione, 3-(ethoxymethylene)-1,1,1-trifluoro-
CID 4460492
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
1,1,1,5,5,5-Hexafluoro-3-(isobutoxymethylene)-2,4-pentanedione
CID 13418451
2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
3-(Ethoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 13418450
b,b-Bis(trifluoroacetyl)vinyl ether
CID 129741763
3-(Butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 134830607
(3E)-1-chloro-3-(ethoxymethylidene)-1,1-difluoropentane-2,4-dione
CID 19074090
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
CID 22648767
1-Choro-1,1-difluoro-3-ethoxymethylene-2,4-pentanedione
CID 54174825

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione?
The IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione (CID 6115942) is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione.
What is the SMILES notation for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione?
The canonical SMILES for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione is CCO/C=C(\C(C)=O)C(=O)C(F)(F)F.
What is the InChIKey of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione?
The InChIKey is OAKSAOZUARKSRJ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H9F3O3/c1-3-14-4-6(5(2)12)7(13)8(9,10)11/h4H,3H2,1-2H3/b6-4+.
What are the key properties of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione?
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione 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 (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentane-2,4-dione is sourced from PubChem (CID 6115942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).