4-tert-butylbenzoic acid

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-tert-butylbenzoic acid are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is 4-tert-butylbenzoic acid?

The molecule 4-tert-butylbenzoic acid presents a molecular formula of C11H14O2 and its IUPAC name is 4-tert-butylbenzoic acid.

3D structure

Cartesian coordinates

Geometry of 4-tert-butylbenzoic acid in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-tert-butylbenzoic acid KDVYCTOWXSLNNI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-tert-butylbenzoic acid

 

Molecule descriptors

 
IUPAC name4-tert-butylbenzoic acid
InChI codeInChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI KeyKDVYCTOWXSLNNI-UHFFFAOYSA-N
SMILESCC(C)(C)C1=CC=C(C=C1)C(=O)O

Physico-Chemical properties

IUPAC name4-tert-butylbenzoic acid
Molecular formulaC11H14O2
Molecular weight178.23
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP
Topological polar surface area37.3

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.