2,6-bis(propan-2-yl)benzoic acid

• ChemBase ID: 167915
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1(c(cccc1C(C)C)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(cccc1C(C)C)C(C)C
• InChI: InChI=1S/C13H18O2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9H,1-4H3,(H,14,15)
• InChIKey: AGBGSHYCQQNNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2,6-diisopropylbenzoic acid
• Synonyms: 2,6-Bis(1-methylethyl)benzoic Acid; 2,6-Diisopropylbenzoic Acid

Database IDs

• CAS Number: 92035-95-5
• PubChem SID: 162262048
• PubChem CID: 11958990

CALCULATED PROPERTIES

• Acid pKa: 3.6981294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.320233
• LogD (pH = 7.4): 0.81462103
• Log P: 4.120847
• Molar Refractivity: 61.6958 cm^3
• Polarizability: 23.54451 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D455280

2,6-Diisopropylbenzoic acid is used in the synthesis of a series of zipper complexes.

REFERENCES

• Vanroode, J.H.G., et al.: J. Mol. Biol., 144, 579 (1980)