2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate

C7H7F3O3 — CID 170234824

IUPAC2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-3H,4H2,1H3/b3-2+
InChIKeyDQWIUIYHKTUSIR-NSCUHMNNSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds3

About 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate

2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate (PubChem CID 170234824) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate
PubChem CID170234824
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Name2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-3H,4H2,1H3/b3-2+
InChIKeyDQWIUIYHKTUSIR-NSCUHMNNSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate (CID 170234824) is 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate is CC(=O)/C=C/C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate?
The InChIKey is DQWIUIYHKTUSIR-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-3H,4H2,1H3/b3-2+.
What are the key properties of 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate?
2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate has a molecular weight of 196.12 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 170234824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).