Branching

Branches on an atom are enclosed in parentheses () and placed directly after the atom they are attached to. For example, butanone can be written as CCC(=O)C, where the oxygen is a branch off the central carbon.

Let's look at some examples.

2-methylbutane (isopentane) (Figure 1)

Code:

mol1 = Chem.MolFromSmiles("CCC(C)C")

mol1

Figure 1: Structure of 2-methylbutane.

2. 2,2-dimethylpropane (Figure 2)

Code:

mol2 = Chem.MolFromSmiles("CC(C)(C)C")

mol2

Figure 2: Structure of 2,2-dimethylpropane.

3. 2-methylpentane (Figure 3)

Code:

mol3 = Chem.MolFromSmiles("CCCC(C)C")

mol3

Figure 3: Structure of 2-methylpentane.

4. Isobutanol (Figure 4)

Code:

mol4 = Chem.MolFromSmiles("CC(C)CO")

mol4

Figure 4: Structure of Isobutanol.

5. Isopropylamine (Figure 5)

Code:

mol5 = Chem.MolFromSmiles("CC(C)N")

mol5

Figure 5: Structure of Isopropylamine.

6. Display All Molecules in One Grid

All the molecules above from mol1 to mol5 can be displayed in one Grid (Figure 6).

Code:

from rdkit.Chem import Draw

mols = [mol1, mol2, mol3, mol4, mol5]

legends = [

"2-Methylbutane", "2,2-Dimethylpropane", "2-Methylpentane",

"Isobutanol", "Isopropylamine"

]

Draw.MolsToGridImage(mols, molsPerRow=4, subImgSize=(200,200), legends=legends)

Figure 5: Structure from mol1 to mol5 .

Rings

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