3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 120076
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1(c(cc(cc1)CCC(=O)O)OC)OC(C)C
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1OC(C)C
• InChI: InChI=1S/C13H18O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
• InChIKey: RLAQRGMUUSGHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-(4-isopropoxy-3-methoxyphenyl)propanoic acid
• Synonyms: 3-(4-isopropoxy-3-methoxyphenyl)propanoic acid

Database IDs

• PubChem SID: 162214429
• PubChem CID: 9149750

CALCULATED PROPERTIES

• Acid pKa: 3.821263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8319418
• LogD (pH = 7.4): -0.7388853
• Log P: 2.5136032
• Molar Refractivity: 64.0604 cm^3
• Polarizability: 25.096153 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds