4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid

C10H13F3O4 — CID 58128076

IUPAC4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
SMILESC=CCCCOC(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-4-5-17-8(14)6-7(9(15)16)10(11,12)13/h2,7H,1,3-6H2,(H,15,16)
InChIKeySPYGKMKPDDGQLI-UHFFFAOYSA-N
MW254.20 g/mol
LogP2.15
Rot. Bonds7

About 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid

4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid (PubChem CID 58128076) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
PubChem CID58128076
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
SMILESC=CCCCOC(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-2-3-4-5-17-8(14)6-7(9(15)16)10(11,12)13/h2,7H,1,3-6H2,(H,15,16)
InChIKeySPYGKMKPDDGQLI-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic 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-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid (CID 58128076) is 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid is C=CCCCOC(=O)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid?
The InChIKey is SPYGKMKPDDGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-2-3-4-5-17-8(14)6-7(9(15)16)10(11,12)13/h2,7H,1,3-6H2,(H,15,16).
What are the key properties of 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid?
4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid has a molecular weight of 254.20 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 58128076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).