2-[4-(2-methylpropoxy)phenyl]butanedioic acid

• ChemBase ID: 119159
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: C(=O)(C(CC(=O)O)c1ccc(OCC(C)C)cc1)O
• Canonical SMILES: CC(COc1ccc(cc1)C(C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C14H18O5/c1-9(2)8-19-11-5-3-10(4-6-11)12(14(17)18)7-13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: CDYRCTNSYGHPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]butanedioic acid
• IUPAC Traditional name: 2-[4-(2-methylpropoxy)phenyl]butanedioic acid
• Synonyms: 2-(4-isobutoxyphenyl)succinic acid

Database IDs

• PubChem SID: 162107399
• PubChem CID: 3807198

CALCULATED PROPERTIES

• Acid pKa: 3.7118967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15685286
• LogD (pH = 7.4): -3.049536
• Log P: 2.3649392
• Molar Refractivity: 68.4139 cm^3
• Polarizability: 26.808956 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true