2-[4-(propan-2-yloxy)phenyl]butanedioic acid

• ChemBase ID: 119147
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: C(=O)(C(CC(=O)O)c1ccc(OC(C)C)cc1)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C13H16O5/c1-8(2)18-10-5-3-9(4-6-10)11(13(16)17)7-12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: FPHZIGCDKMMMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yloxy)phenyl]butanedioic acid
• IUPAC Traditional name: 2-(4-isopropoxyphenyl)butanedioic acid
• Synonyms: 2-(4-isopropoxyphenyl)succinic acid

Database IDs

• PubChem SID: 162107443
• PubChem CID: 3825568

CALCULATED PROPERTIES

• Acid pKa: 3.7271752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21001272
• LogD (pH = 7.4): -3.3642032
• Log P: 1.894019
• Molar Refractivity: 63.8371 cm^3
• Polarizability: 24.97972 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds