5-(butan-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid

• ChemBase ID: 71709
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(cc(cc(c1O)C(=O)O)C(=O)O)C(C)CC
• Canonical SMILES: CCC(c1cc(cc(c1O)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C12H14O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: JPARVKBAXSLIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-4-hydroxybenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-hydroxy-5-(sec-butyl)benzene-1,3-dicarboxylic acid
• Synonyms: 5-sec-Butyl-4-hydroxyisophthalic acid

Database IDs

• PubChem SID: 162103732
• PubChem CID: 4371922

CALCULATED PROPERTIES

• Acid pKa: 2.534871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6858842
• LogD (pH = 7.4): -3.0920658
• Log P: 3.324424
• Molar Refractivity: 61.3431 cm^3
• Polarizability: 22.962679 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Classification: Derivatives & analogs of Natural Compounds