(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid

C6H5F3O4 — CID 174546881

IUPAC(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(F)C(F)F
InChIInChI=1S/C6H5F3O4/c7-5(8)6(9)13-4(12)2-1-3(10)11/h1-2,5-6H,(H,10,11)/b2-1-
InChIKeyMACYAKWGGNZGNC-UPHRSURJSA-N
MW198.10 g/mol
LogP0.73
Rot. Bonds4

About (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid

(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid (PubChem CID 174546881) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
PubChem CID174546881
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)OC(F)C(F)F
InChIInChI=1S/C6H5F3O4/c7-5(8)6(9)13-4(12)2-1-3(10)11/h1-2,5-6H,(H,10,11)/b2-1-
InChIKeyMACYAKWGGNZGNC-UPHRSURJSA-N
XLogP0.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(Z)-but-2-enedioic acid;dioxotitanium
CID 174893866

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid (CID 174546881) is (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid is O=C(O)/C=C\C(=O)OC(F)C(F)F.
What is the InChIKey of (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid?
The InChIKey is MACYAKWGGNZGNC-UPHRSURJSA-N. The full InChI is InChI=1S/C6H5F3O4/c7-5(8)6(9)13-4(12)2-1-3(10)11/h1-2,5-6H,(H,10,11)/b2-1-.
What are the key properties of (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid?
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid has a molecular weight of 198.10 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid is sourced from PubChem (CID 174546881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).