4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid

C14H13F5O5 — CID 86614690

IUPAC4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid
SMILESCCOC(=O)CC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C14H13F5O5/c1-2-23-7(20)5-6(14(21)22)3-4-24-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3,(H,21,22)
InChIKeyXZGCYQIYWNPZEE-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.81
Rot. Bonds8

About 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid

4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid (PubChem CID 86614690) has the molecular formula C14H13F5O5 and a molecular weight of 356.24 g/mol. Its IUPAC name is 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid.

Molecular Properties

Compound Name4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid
PubChem CID86614690
Molecular FormulaC14H13F5O5
Molecular Weight356.24 g/mol
Exact Mass356.07
IUPAC Name4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid
SMILESCCOC(=O)CC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C14H13F5O5/c1-2-23-7(20)5-6(14(21)22)3-4-24-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3,(H,21,22)
InChIKeyXZGCYQIYWNPZEE-UHFFFAOYSA-N
XLogP2.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]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

Related Compounds

2-amino-4-(2,3,4,5,6-pentafluorophenoxy)butanoic acid
CID 63033537
ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 4513854
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
2-(2-ethoxyethyl)-4-oxopentanoic acid
CID 57157218
ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 24974654
ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170570488
2-(2-ethoxy-2-oxoethyl)-5-methoxy-4-oxopentanoic acid
CID 159443952
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol
CID 64814642
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 3-butanoylpentanedioate
CID 176850619
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid?
The IUPAC name of 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid (CID 86614690) is 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid.
What is the SMILES notation for 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid?
The canonical SMILES for 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid is CCOC(=O)CC(CCOc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid?
The InChIKey is XZGCYQIYWNPZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O5/c1-2-23-7(20)5-6(14(21)22)3-4-24-13-11(18)9(16)8(15)10(17)12(13)19/h6H,2-5H2,1H3,(H,21,22).
What are the key properties of 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid?
4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid has a molecular weight of 356.24 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]butanoic acid is sourced from PubChem (CID 86614690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).