3-[3-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 120195
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCc1cc(OC(C)C)ccc1)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
• InChIKey: QXOWDBUIALLDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-(3-isopropoxyphenyl)propanoic acid
• Synonyms: 3-(3-isopropoxyphenyl)propanoic acid

Database IDs

• PubChem SID: 162214548
• PubChem CID: 25050994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.612943
• LogD (pH = 7.4): -0.15386258
• Log P: 2.6712744
• Molar Refractivity: 57.5972 cm^3
• Polarizability: 22.56299 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.479933

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds