4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid

• ChemBase ID: 236115
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCC(=O)OC)C
• Canonical SMILES: COC(=O)COc1c(C)cc(cc1C)C(=O)O
• InChI: InChI=1S/C12H14O5/c1-7-4-9(12(14)15)5-8(2)11(7)17-6-10(13)16-3/h4-5H,6H2,1-3H3,(H,14,15)
• InChIKey: JDAJIKDCAQDRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid
• Synonyms: 4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD11188423
• PubChem SID: 164292025
• PubChem CID: 28933035

CALCULATED PROPERTIES

• Acid pKa: 4.3554444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95104015
• LogD (pH = 7.4): -0.79806566
• Log P: 2.1238775
• Molar Refractivity: 60.7135 cm^3
• Polarizability: 23.224854 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%