3,5-dimethoxy-4-(propan-2-yl)benzoic acid

• ChemBase ID: 248829
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(c(cc(C(=O)O)cc1OC)OC)C(C)C
• Canonical SMILES: COc1cc(cc(c1C(C)C)OC)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-7(2)11-9(15-3)5-8(12(13)14)6-10(11)16-4/h5-7H,1-4H3,(H,13,14)
• InChIKey: XMENJIQNZZREBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-4-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 4-isopropyl-3,5-dimethoxybenzoic acid
• Synonyms: 3,5-dimethoxy-4-(propan-2-yl)benzoic acid

Database IDs

• PubChem SID: 164304739
• PubChem CID: 21515515

CALCULATED PROPERTIES

• Acid pKa: 3.8214772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87904054
• LogD (pH = 7.4): -0.6918922
• Log P: 2.5604954
• Molar Refractivity: 60.4314 cm^3
• Polarizability: 23.16015 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%