4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid

C9H11F3O5 — CID 87107917

IUPAC4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(F)(OCC)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F3O5/c1-3-5-17-9(12,16-4-2)6(13)8(10,11)7(14)15/h3H,1,4-5H2,2H3,(H,14,15)
InChIKeyIXJWETMTIVCTGO-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.14
Rot. Bonds8

About 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid

4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 87107917) has the molecular formula C9H11F3O5 and a molecular weight of 256.18 g/mol. Its IUPAC name is 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid
PubChem CID87107917
Molecular FormulaC9H11F3O5
Molecular Weight256.18 g/mol
Exact Mass256.06
IUPAC Name4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(F)(OCC)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F3O5/c1-3-5-17-9(12,16-4-2)6(13)8(10,11)7(14)15/h3H,1,4-5H2,2H3,(H,14,15)
InChIKeyIXJWETMTIVCTGO-UHFFFAOYSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid (CID 87107917) is 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(F)(OCC)C(=O)C(F)(F)C(=O)O.
What is the InChIKey of 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is IXJWETMTIVCTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O5/c1-3-5-17-9(12,16-4-2)6(13)8(10,11)7(14)15/h3H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid?
4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 256.18 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,2,4-trifluoro-3-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 87107917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).