4-[2-(propan-2-yloxy)ethoxy]benzoic acid

• ChemBase ID: 25277
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(c1ccc(cc1)OCCOC(C)C)O
• Canonical SMILES: CC(OCCOc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H16O4/c1-9(2)15-7-8-16-11-5-3-10(4-6-11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: HGIXZCBBVHOKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yloxy)ethoxy]benzoic acid
• IUPAC Traditional name: 4-(2-isopropoxyethoxy)benzoic acid
• Synonyms: 4-(2-Isopropoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09837446
• PubChem SID: 160988584
• PubChem CID: 25219472

CALCULATED PROPERTIES

• Acid pKa: 4.359249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0302613
• LogD (pH = 7.4): -0.7195122
• Log P: 2.199565
• Molar Refractivity: 59.9883 cm^3
• Polarizability: 23.249104 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false