4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid

• ChemBase ID: 17680
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1(c(ccc(c1)OC)OC)C(CCC(=O)O)O
• Canonical SMILES: COc1ccc(cc1C(CCC(=O)O)O)OC
• InChI: InChI=1S/C12H16O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)
• InChIKey: RZQMALHEURKIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
• Synonyms: 4-(2,5-Dimethoxy-phenyl)-4-hydroxy-butyric acid

Database IDs

• MDL Number: MFCD07396896
• PubChem SID: 160980987
• PubChem CID: 6493924

CALCULATED PROPERTIES

• Acid pKa: 3.9592624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59465265
• LogD (pH = 7.4): -2.2279902
• Log P: 0.9539778
• Molar Refractivity: 61.0095 cm^3
• Polarizability: 23.914246 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false