ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate

C7H7F3O4 — CID 14611890

IUPACethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2H2,1H3/b4-3-
InChIKeyDIJIPOWFQXEHFU-ARJAWSKDSA-N
MW212.12 g/mol
LogP1.12
Rot. Bonds3

About ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate

ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate (PubChem CID 14611890) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate
PubChem CID14611890
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Nameethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2H2,1H3/b4-3-
InChIKeyDIJIPOWFQXEHFU-ARJAWSKDSA-N
XLogP1.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5-methyl-2,5-dihydrofuran-2-one
CID 12435924
Ethyl 2-hydroxy-4-oxopent-2-enoate
CID 5325621
4H-Pyran-2-carboxylic acid, 4-oxo-6-(trifluoromethyl)-, ethyl ester
CID 16766595
methyl (2Z)-2-hydroxy-4-oxopent-2-enoate
CID 6917290
Methyl 5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate
CID 85685649
Copper(II) 5-ethoxy-1,1-difluoro-4,5-dioxopent-2-en-2-olate
CID 86630938
2-Ethoxy-5,5,5-trifluoropent-2-enoic acid
CID 88855724
2-Acetyloxy-5,5,5-trifluoropent-2-enoic acid
CID 88855726
2-Hydroxyethyl 2-(trifluoromethoxy)pent-2-enoate
CID 173166390
Propyl 4,5,5,6,6,6-hexafluoro-2-hydroxy-4-(trifluoromethyl)hex-2-enoate
CID 173778579
2-Pentenoic acid, 2-hydroxy-4-oxo-, methyl ester
CID 7061615
(Z)-ethyl 2-hydroxy-4-oxohex-2-enoate
CID 12123388

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate (CID 14611890) is ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate is CCOC(=O)/C(O)=C/C(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate?
The InChIKey is DIJIPOWFQXEHFU-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-2-14-6(13)4(11)3-5(12)7(8,9)10/h3,11H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate?
ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate has a molecular weight of 212.12 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5,5,5-trifluoro-2-hydroxy-4-oxopent-2-enoate is sourced from PubChem (CID 14611890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).