2,4-dimethoxy-5-methylbenzoic acid

• ChemBase ID: 59340
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(c(cc1OC)OC)C(=O)O)C
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)O)C
• InChI: InChI=1S/C10H12O4/c1-6-4-7(10(11)12)9(14-3)5-8(6)13-2/h4-5H,1-3H3,(H,11,12)
• InChIKey: WQBKBHAIWAXLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-5-methylbenzoic acid
• IUPAC Traditional name: 2,4-dimethoxy-5-methylbenzoic acid
• Synonyms: 2,4-Dimethoxy-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD04038816
• PubChem SID: 162064103
• PubChem CID: 51342221

CALCULATED PROPERTIES

• Acid pKa: 4.0237713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34223464
• LogD (pH = 7.4): -1.3163692
• Log P: 1.8289076
• Molar Refractivity: 51.2818 cm^3
• Polarizability: 19.499077 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false