2-[3-(2-methylpropoxy)phenoxy]acetic acid

• ChemBase ID: 241655
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(COc1cc(OCC(C)C)ccc1)O
• Canonical SMILES: CC(COc1cccc(c1)OCC(=O)O)C
• InChI: InChI=1S/C12H16O4/c1-9(2)7-15-10-4-3-5-11(6-10)16-8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: YCERKOAASBOHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropoxy)phenoxy]acetic acid
• IUPAC Traditional name: 3-(2-methylpropoxy)phenoxyacetic acid
• Synonyms: 2-[3-(2-methylpropoxy)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD01409169
• PubChem SID: 164297565
• PubChem CID: 4067614

CALCULATED PROPERTIES

• Acid pKa: 3.3098493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20668554
• LogD (pH = 7.4): -1.0438063
• Log P: 2.3801897
• Molar Refractivity: 58.8132 cm^3
• Polarizability: 23.26196 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%