3-ethoxy-4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 231961
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)(c1cc(c(OCC(C)C)cc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCC(C)C)C(=O)O
• InChI: InChI=1S/C13H18O4/c1-4-16-12-7-10(13(14)15)5-6-11(12)17-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,14,15)
• InChIKey: CPBWXAGZMTUBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-(2-methylpropoxy)benzoic acid
• Synonyms: 3-Ethoxy-4-isobutoxy-benzoic acid

Database IDs

• MDL Number: MFCD03985219
• PubChem SID: 164287871
• PubChem CID: 2440120

CALCULATED PROPERTIES

• Acid pKa: 4.1375775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5386667
• LogD (pH = 7.4): -0.15834478
• Log P: 2.9165974
• Molar Refractivity: 64.7334 cm^3
• Polarizability: 25.069693 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%