4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate

C7H5F4O4- — CID 71381327

IUPAC4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
SMILESO=C([O-])C=CC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C7H6F4O4/c8-6(9)7(10,11)3-15-5(14)2-1-4(12)13/h1-2,6H,3H2,(H,12,13)/p-1
InChIKeyLLXKSMGCIPGLKO-UHFFFAOYSA-M
MW229.10 g/mol
LogP-0.26
Rot. Bonds5

About 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate

4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate (PubChem CID 71381327) has the molecular formula C7H5F4O4- and a molecular weight of 229.10 g/mol. Its IUPAC name is 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
PubChem CID71381327
Molecular FormulaC7H5F4O4-
Molecular Weight229.10 g/mol
Exact Mass229.01
IUPAC Name4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
SMILESO=C([O-])C=CC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C7H6F4O4/c8-6(9)7(10,11)3-15-5(14)2-1-4(12)13/h1-2,6H,3H2,(H,12,13)/p-1
InChIKeyLLXKSMGCIPGLKO-UHFFFAOYSA-M
XLogP-0.26
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(3,5-dimethylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91734651
4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate
CID 2837411
2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
CID 2837409
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91718912
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
4-O-(4-chloro-2-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91734680
2,2-difluoroethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 99769531
(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate
CID 7108571
4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate?
The IUPAC name of 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate (CID 71381327) is 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate?
The canonical SMILES for 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate is O=C([O-])C=CC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate?
The InChIKey is LLXKSMGCIPGLKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F4O4/c8-6(9)7(10,11)3-15-5(14)2-1-4(12)13/h1-2,6H,3H2,(H,12,13)/p-1.
What are the key properties of 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate?
4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate has a molecular weight of 229.10 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate is sourced from PubChem (CID 71381327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).