3-methoxy-2-(propan-2-yloxy)benzoic acid

• ChemBase ID: 37300
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1cc(c(c(c1)OC)OC(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1OC(C)C)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-7(2)15-10-8(11(12)13)5-4-6-9(10)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: ICFABYWULDECIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 2-isopropoxy-3-methoxybenzoic acid
• Synonyms: 2-Isopropoxy-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12028129
• PubChem SID: 161000607
• PubChem CID: 25220495

CALCULATED PROPERTIES

• Acid pKa: 3.4794998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.077494405
• LogD (pH = 7.4): -1.2925378
• Log P: 2.088869
• Molar Refractivity: 55.408 cm^3
• Polarizability: 21.404638 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false