4-[(2Z)-2-hydroxy-4-oxopent-2-en-3-yl]-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 185971
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C1(=CC(=O)C(=O)c2c1cccc2)/C(=C(/O)\C)/C(=O)C
• Canonical SMILES: C/C(=C(\C1=CC(=O)C(=O)c2c1cccc2)/C(=O)C)/O
• InChI: InChI=1S/C15H12O4/c1-8(16)14(9(2)17)12-7-13(18)15(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3/b14-8+
• InChIKey: XOCDOGHSRVTWNI-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2Z)-2-hydroxy-4-oxopent-2-en-3-yl]-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 4-[(2Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalene-1,2-dione

Database IDs

• PubChem SID: 164241881
• PubChem CID: 1736379

CALCULATED PROPERTIES

• Acid pKa: 8.039954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8916303
• LogD (pH = 7.4): 1.8033191
• Log P: 1.8928808
• Molar Refractivity: 72.4392 cm^3
• Polarizability: 26.580929 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds