3-ethoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid

• ChemBase ID: 270077
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: C(=O)(c1cc(c(OCC(=O)OC)cc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCC(=O)OC)C(=O)O
• InChI: InChI=1S/C12H14O6/c1-3-17-10-6-8(12(14)15)4-5-9(10)18-7-11(13)16-2/h4-6H,3,7H2,1-2H3,(H,14,15)
• InChIKey: HQWYDNQKPNKLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid
• Synonyms: 3-ethoxy-4-(2-methoxy-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09938653
• PubChem SID: 164325987
• PubChem CID: 24699719

CALCULATED PROPERTIES

• Acid pKa: 4.1245775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09413703
• LogD (pH = 7.4): -1.787157
• Log P: 1.2961715
• Molar Refractivity: 61.8429 cm^3
• Polarizability: 24.099169 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%