2,4-bis(acetyloxy)benzoic acid

• ChemBase ID: 190768
• Molecular Formular: C11H10O6
• Molecular Mass: 238.1935
• Monoisotopic Mass: 238.04773804
• SMILES: c1(c(cc(OC(=O)C)cc1)OC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)O
• InChI: InChI=1S/C11H10O6/c1-6(12)16-8-3-4-9(11(14)15)10(5-8)17-7(2)13/h3-5H,1-2H3,(H,14,15)
• InChIKey: GZVIEFAFWBQDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(acetyloxy)benzoic acid
• IUPAC Traditional name: 2,4-bis(acetyloxy)benzoic acid

Database IDs

• PubChem SID: 164246678
• PubChem CID: 223348

CALCULATED PROPERTIES

• Acid pKa: 3.5879064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0616713
• LogD (pH = 7.4): -2.5018709
• Log P: 0.8453507
• Molar Refractivity: 55.579 cm^3
• Polarizability: 21.668852 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds