prop-2-enoic acid;2,2,2-trichloroacetic acid

C5H5Cl3O4 — CID 3054261

IUPACprop-2-enoic acid;2,2,2-trichloroacetic acid
SMILESC=CC(=O)O.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C3H4O2.C2HCl3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H,1H2,(H,4,5);(H,6,7)
InChIKeyGLAZILFQSIIOLY-UHFFFAOYSA-N
MW235.45 g/mol
LogP1.70
Rot. Bonds1

About prop-2-enoic acid;2,2,2-trichloroacetic acid

prop-2-enoic acid;2,2,2-trichloroacetic acid (PubChem CID 3054261) has the molecular formula C5H5Cl3O4 and a molecular weight of 235.45 g/mol. Its IUPAC name is prop-2-enoic acid;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Nameprop-2-enoic acid;2,2,2-trichloroacetic acid
PubChem CID3054261
Molecular FormulaC5H5Cl3O4
Molecular Weight235.45 g/mol
Exact Mass233.93
IUPAC Nameprop-2-enoic acid;2,2,2-trichloroacetic acid
SMILESC=CC(=O)O.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C3H4O2.C2HCl3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H,1H2,(H,4,5);(H,6,7)
InChIKeyGLAZILFQSIIOLY-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;chromium;prop-2-enoic acid
CID 174311629
carbonochloridic acid;prop-2-enoic acid
CID 159375670
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
CID 87061462
CID 87061462
bis(prop-2-enoic acid);hydrochloride
CID 88811054
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;pentahydrobromide
CID 172798031

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2,2,2-trichloroacetic acid?
The IUPAC name of prop-2-enoic acid;2,2,2-trichloroacetic acid (CID 3054261) is prop-2-enoic acid;2,2,2-trichloroacetic acid.
What is the SMILES notation for prop-2-enoic acid;2,2,2-trichloroacetic acid?
The canonical SMILES for prop-2-enoic acid;2,2,2-trichloroacetic acid is C=CC(=O)O.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of prop-2-enoic acid;2,2,2-trichloroacetic acid?
The InChIKey is GLAZILFQSIIOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2HCl3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H,1H2,(H,4,5);(H,6,7).
What are the key properties of prop-2-enoic acid;2,2,2-trichloroacetic acid?
prop-2-enoic acid;2,2,2-trichloroacetic acid has a molecular weight of 235.45 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2,2,2-trichloroacetic acid is sourced from PubChem (CID 3054261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).