2-acetyloxy-5,5,5-trifluoropent-2-enoic acid

C7H7F3O4 — CID 88855726

IUPAC2-acetyloxy-5,5,5-trifluoropent-2-enoic acid
SMILESCC(=O)OC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-4(11)14-5(6(12)13)2-3-7(8,9)10/h2H,3H2,1H3,(H,12,13)
InChIKeyCMUCZDZMLUJPBH-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.47
Rot. Bonds3

About 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid

2-acetyloxy-5,5,5-trifluoropent-2-enoic acid (PubChem CID 88855726) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid.

Molecular Properties

Compound Name2-acetyloxy-5,5,5-trifluoropent-2-enoic acid
PubChem CID88855726
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name2-acetyloxy-5,5,5-trifluoropent-2-enoic acid
SMILESCC(=O)OC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-4(11)14-5(6(12)13)2-3-7(8,9)10/h2H,3H2,1H3,(H,12,13)
InChIKeyCMUCZDZMLUJPBH-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-5,5,5-trifluoropent-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 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid?
The IUPAC name of 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid (CID 88855726) is 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid.
What is the SMILES notation for 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid?
The canonical SMILES for 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid is CC(=O)OC(=CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid?
The InChIKey is CMUCZDZMLUJPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-4(11)14-5(6(12)13)2-3-7(8,9)10/h2H,3H2,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid?
2-acetyloxy-5,5,5-trifluoropent-2-enoic acid has a molecular weight of 212.12 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5,5,5-trifluoropent-2-enoic acid is sourced from PubChem (CID 88855726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).