2-(4-butoxyphenyl)butanedioic acid

• ChemBase ID: 119168
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(cc1)C(C(=O)O)CC(=O)O
• InChI: InChI=1S/C14H18O5/c1-2-3-8-19-11-6-4-10(5-7-11)12(14(17)18)9-13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
• InChIKey: XPMRAXDPYQMFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-butoxyphenyl)butanedioic acid
• Synonyms: 2-(4-butoxyphenyl)succinic acid

Database IDs

• PubChem SID: 162107347
• PubChem CID: 3105287

CALCULATED PROPERTIES

• Acid pKa: 3.8027449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32776374
• LogD (pH = 7.4): -2.9272504
• Log P: 2.444535
• Molar Refractivity: 68.5433 cm^3
• Polarizability: 26.80897 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true