cupric;diacetate;hydrate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for cupric;diacetate;hydrate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is cupric;diacetate;hydrate?

The molecule cupric;diacetate;hydrate presents a molecular formula of C4H8CuO5 and its IUPAC name is copper;diethanoate;hydrate.

3D structure

Cartesian coordinates

Geometry of cupric;diacetate;hydrate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

cupric;diacetate;hydrate NWFNSTOSIVLCJA-UHFFFAOYSA-L chemical compound 2D structure molecule svg
cupric;diacetate;hydrate

 

Molecule descriptors

 
IUPAC namecupric;diacetate;hydrate
InChI codeInChI=1S/2C2H4O2.Cu.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
InChI KeyNWFNSTOSIVLCJA-UHFFFAOYSA-L
SMILESCC(=O)[O-].CC(=O)[O-].O.[Cu+2]

Physico-Chemical properties

IUPAC namecopper;diethanoate;hydrate
Molecular formulaC4H8CuO5
Molecular weight199.65
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP
Topological polar surface area81.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.