2-methoxy-5-(propan-2-yl)benzoic acid

• ChemBase ID: 188948
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(cc(ccc1OC)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)C(C)C
• InChI: InChI=1S/C11H14O3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: CFFMTKRMOKYESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 5-isopropyl-2-methoxybenzoic acid

Database IDs

• PubChem SID: 164244858
• PubChem CID: 901406

CALCULATED PROPERTIES

• Acid pKa: 3.7133248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93223315
• LogD (pH = 7.4): -0.5818894
• Log P: 2.7181666
• Molar Refractivity: 53.9682 cm^3
• Polarizability: 20.622719 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds