benzene-1,4-dicarboxylic acid dimethyl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for benzene-1,4-dicarboxylic acid dimethyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is benzene-1,4-dicarboxylic acid dimethyl ester?

The molecule benzene-1,4-dicarboxylic acid dimethyl ester presents a molecular formula of C10H10O4 and its IUPAC name is dimethyl benzene-1,4-dicarboxylate.

3D structure

Cartesian coordinates

Geometry of benzene-1,4-dicarboxylic acid dimethyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


benzene-1,4-dicarboxylic acid dimethyl ester WOZVHXUHUFLZGK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
benzene-1,4-dicarboxylic acid dimethyl ester


Molecule descriptors

IUPAC namebenzene-1,4-dicarboxylic acid dimethyl ester
InChI codeInChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

Physico-Chemical properties

IUPAC namedimethyl benzene-1,4-dicarboxylate
Molecular formulaC10H10O4
Molecular weight194.18
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
Topological polar surface area52.6

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.