3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate

• ChemBase ID: 183195
• Molecular Formular: C12H8O5
• Molecular Mass: 232.18892
• Monoisotopic Mass: 232.03717336
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)OC(=O)C
• Canonical SMILES: CC(=O)OC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H8O5/c1-6(13)17-12-10(15)8-5-3-2-4-7(8)9(14)11(12)16/h2-5,16H,1H3
• InChIKey: KDKSFHSCJJIDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
• IUPAC Traditional name: 3-hydroxy-1,4-dioxonaphthalen-2-yl acetate

Database IDs

• PubChem SID: 164239105
• PubChem CID: 928248

CALCULATED PROPERTIES

• Acid pKa: 6.934502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35215104
• LogD (pH = 7.4): -0.22516835
• Log P: 0.36782888
• Molar Refractivity: 59.2695 cm^3
• Polarizability: 21.973654 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds