4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid

C7H7F3O5 — CID 150996276

IUPAC4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid
SMILESO=C(O)C=CC(O)OC(=O)CC(F)(F)F
InChIInChI=1S/C7H7F3O5/c8-7(9,10)3-6(14)15-5(13)2-1-4(11)12/h1-2,5,13H,3H2,(H,11,12)
InChIKeyLTDVOSBVQUEFBX-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.44
Rot. Bonds4

About 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid

4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid (PubChem CID 150996276) has the molecular formula C7H7F3O5 and a molecular weight of 228.12 g/mol. Its IUPAC name is 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid
PubChem CID150996276
Molecular FormulaC7H7F3O5
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid
SMILESO=C(O)C=CC(O)OC(=O)CC(F)(F)F
InChIInChI=1S/C7H7F3O5/c8-7(9,10)3-6(14)15-5(13)2-1-4(11)12/h1-2,5,13H,3H2,(H,11,12)
InChIKeyLTDVOSBVQUEFBX-UHFFFAOYSA-N
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid?
The IUPAC name of 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid (CID 150996276) is 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid.
What is the SMILES notation for 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid?
The canonical SMILES for 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid is O=C(O)C=CC(O)OC(=O)CC(F)(F)F.
What is the InChIKey of 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid?
The InChIKey is LTDVOSBVQUEFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5/c8-7(9,10)3-6(14)15-5(13)2-1-4(11)12/h1-2,5,13H,3H2,(H,11,12).
What are the key properties of 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid?
4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid has a molecular weight of 228.12 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3,3,3-trifluoropropanoyloxy)but-2-enoic acid is sourced from PubChem (CID 150996276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).