2-oxo-4-(trifluoromethyl)pent-4-enoic acid

C6H5F3O3 — CID 139596705

IUPAC2-oxo-4-(trifluoromethyl)pent-4-enoic acid
SMILESC=C(CC(=O)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H5F3O3/c1-3(6(7,8)9)2-4(10)5(11)12/h1-2H2,(H,11,12)
InChIKeyPXVUTAUOUBCITN-UHFFFAOYSA-N
MW182.10 g/mol
LogP1.15
Rot. Bonds3

About 2-oxo-4-(trifluoromethyl)pent-4-enoic acid

2-oxo-4-(trifluoromethyl)pent-4-enoic acid (PubChem CID 139596705) has the molecular formula C6H5F3O3 and a molecular weight of 182.10 g/mol. Its IUPAC name is 2-oxo-4-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-oxo-4-(trifluoromethyl)pent-4-enoic acid
PubChem CID139596705
Molecular FormulaC6H5F3O3
Molecular Weight182.10 g/mol
Exact Mass182.02
IUPAC Name2-oxo-4-(trifluoromethyl)pent-4-enoic acid
SMILESC=C(CC(=O)C(=O)O)C(F)(F)F
InChIInChI=1S/C6H5F3O3/c1-3(6(7,8)9)2-4(10)5(11)12/h1-2H2,(H,11,12)
InChIKeyPXVUTAUOUBCITN-UHFFFAOYSA-N
XLogP1.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-4-methylidene-2-(trifluoromethyl)hex-1-ene
CID 137451352
CID 158744301
CID 158744301
1-phenyl-5-(trifluoromethyl)hex-5-en-3-one
CID 162540058
azane;2-oxobutanedioic acid
CID 173216121
3,3,3-trifluoro-2-(fluoromethyl)prop-1-ene
CID 20793151
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
CID 75529888
4-chlorooxy-2,4-dioxobutanoic acid
CID 174309447
disodium bis(4-hydroxy-3,4-dioxobutanoate)
CID 133064842
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 2-oxo-4-(trifluoromethyl)pent-4-enoic acid (CID 139596705) is 2-oxo-4-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 2-oxo-4-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 2-oxo-4-(trifluoromethyl)pent-4-enoic acid is C=C(CC(=O)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-oxo-4-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is PXVUTAUOUBCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3/c1-3(6(7,8)9)2-4(10)5(11)12/h1-2H2,(H,11,12).
What are the key properties of 2-oxo-4-(trifluoromethyl)pent-4-enoic acid?
2-oxo-4-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 182.10 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 139596705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).