2-(2-methoxy-4-propanoylphenoxy)acetic acid

• ChemBase ID: 311877
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(cc(c(OCC(=O)O)cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)OCC(=O)O
• InChI: InChI=1S/C12H14O5/c1-3-9(13)8-4-5-10(11(6-8)16-2)17-7-12(14)15/h4-6H,3,7H2,1-2H3,(H,14,15)
• InChIKey: ZJIMGRREQHESFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-propanoylphenoxy)acetic acid
• IUPAC Traditional name: 2-methoxy-4-propanoylphenoxyacetic acid
• Synonyms: (2-methoxy-4-propionylphenoxy)acetic acid

Database IDs

• CAS Number: 22637-50-9
• MDL Number: MFCD03266847

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98731285
• LogD (pH = 7.4): -2.0690398
• Log P: 1.3940699
• Molar Refractivity: 60.0987 cm^3
• Polarizability: 23.362177 Å^3
• Polar Surface Area: 72.83 Å^2