4-oxo-3-(trifluoromethyl)but-3-enoic acid

C5H3F3O3 — CID 150283274

IUPAC4-oxo-3-(trifluoromethyl)but-3-enoic acid
SMILESO=C=C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H3F3O3/c6-5(7,8)3(2-9)1-4(10)11/h1H2,(H,10,11)
InChIKeyGGASWPBXNOITNA-UHFFFAOYSA-N
MW168.07 g/mol
LogP0.78
Rot. Bonds2

About 4-oxo-3-(trifluoromethyl)but-3-enoic acid

4-oxo-3-(trifluoromethyl)but-3-enoic acid (PubChem CID 150283274) has the molecular formula C5H3F3O3 and a molecular weight of 168.07 g/mol. Its IUPAC name is 4-oxo-3-(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name4-oxo-3-(trifluoromethyl)but-3-enoic acid
PubChem CID150283274
Molecular FormulaC5H3F3O3
Molecular Weight168.07 g/mol
Exact Mass168.00
IUPAC Name4-oxo-3-(trifluoromethyl)but-3-enoic acid
SMILESO=C=C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H3F3O3/c6-5(7,8)3(2-9)1-4(10)11/h1H2,(H,10,11)
InChIKeyGGASWPBXNOITNA-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.07
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 4-oxo-3-(trifluoromethyl)but-3-enoic acid (CID 150283274) is 4-oxo-3-(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 4-oxo-3-(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 4-oxo-3-(trifluoromethyl)but-3-enoic acid is O=C=C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4-oxo-3-(trifluoromethyl)but-3-enoic acid?
The InChIKey is GGASWPBXNOITNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O3/c6-5(7,8)3(2-9)1-4(10)11/h1H2,(H,10,11).
What are the key properties of 4-oxo-3-(trifluoromethyl)but-3-enoic acid?
4-oxo-3-(trifluoromethyl)but-3-enoic acid has a molecular weight of 168.07 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 150283274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).