4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid

• ChemBase ID: 109343
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: CCOC(=O)c1c(OC)cc(cc1OC)C(=O)O
• Canonical SMILES: CCOC(=O)c1c(OC)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C12H14O6/c1-4-18-12(15)10-8(16-2)5-7(11(13)14)6-9(10)17-3/h5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: VZUQFEJRUITTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid
• Synonyms: 4-CARBETHOXY-3,5-DIMETHOXYBENZOIC ACID

Database IDs

• CAS Number: 81028-93-5
• PubChem SID: 162096118
• PubChem CID: 2724050

CALCULATED PROPERTIES

• Acid pKa: 3.1947284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60647225
• LogD (pH = 7.4): -1.7705945
• Log P: 1.6757711
• Molar Refractivity: 63.0145 cm^3
• Polarizability: 24.076687 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210705

MP Biomedicals Rare Chemical collection