2-(3-hydroxy-5-methoxy-2-propylphenyl)acetic acid

• ChemBase ID: 79535
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O=C(Cc1cc(cc(c1CCC)O)OC)O
• Canonical SMILES: CCCc1c(CC(=O)O)cc(cc1O)OC
• InChI: InChI=1S/C12H16O4/c1-3-4-10-8(6-12(14)15)5-9(16-2)7-11(10)13/h5,7,13H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: UVWPXXPOWOVWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxy-5-methoxy-2-propylphenyl)acetic acid
• IUPAC Traditional name: (3-hydroxy-5-methoxy-2-propylphenyl)acetic acid
• Synonyms: 2-(3-hydroxy-5-methoxy-2-propylphenyl)acetic acid

Database IDs

• MDL Number: MFCD00100495
• PubChem SID: 162044298
• PubChem CID: 2775188

CALCULATED PROPERTIES

• Acid pKa: 4.090149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1291406
• LogD (pH = 7.4): -0.5551224
• Log P: 2.5523162
• Molar Refractivity: 60.0529 cm^3
• Polarizability: 23.114294 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true