4-{[2-(3-methylbutoxy)acetyl]oxy}benzoic acid

• ChemBase ID: 189602
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: C(=O)(c1ccc(OC(=O)COCCC(C)C)cc1)O
• Canonical SMILES: CC(CCOCC(=O)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H18O5/c1-10(2)7-8-18-9-13(15)19-12-5-3-11(4-6-12)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
• InChIKey: OOJGFDLOSAPOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-methylbutoxy)acetyl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[2-(3-methylbutoxy)acetyl]oxy}benzoic acid

Database IDs

• PubChem SID: 164245512
• PubChem CID: 1795559

CALCULATED PROPERTIES

• Acid pKa: 4.235243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3894964
• LogD (pH = 7.4): -0.3342836
• Log P: 2.6748862
• Molar Refractivity: 69.3222 cm^3
• Polarizability: 27.022383 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds