2-methoxy-3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 120276
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(C(Cc1c(OC)cccc1)OC)O
• Canonical SMILES: COC(C(=O)O)Cc1ccccc1OC
• InChI: InChI=1S/C11H14O4/c1-14-9-6-4-3-5-8(9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13)
• InChIKey: MKLYBLYBETWWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-methoxy-3-(2-methoxyphenyl)propanoic acid
• Synonyms: 2-methoxy-3-(2-methoxyphenyl)propanoic acid

Database IDs

• PubChem SID: 162214629
• PubChem CID: 71308007

CALCULATED PROPERTIES

• Acid pKa: 3.780475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051103693
• LogD (pH = 7.4): -1.6012884
• Log P: 1.669952
• Molar Refractivity: 54.6732 cm^3
• Polarizability: 21.442692 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds