(3E)-3-[(2-hydroxyphenyl)methylidene]oxolan-2-one

• ChemBase ID: 119198
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C\1(=C\c2c(O)cccc2)/C(=O)OCC1
• Canonical SMILES: O=C1OCC/C/1=C\c1ccccc1O
• InChI: InChI=1S/C11H10O3/c12-10-4-2-1-3-8(10)7-9-5-6-14-11(9)13/h1-4,7,12H,5-6H2/b9-7+
• InChIKey: NAWZWOWKPOCQIM-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(2-hydroxyphenyl)methylidene]oxolan-2-one
• IUPAC Traditional name: (3E)-3-[(2-hydroxyphenyl)methylidene]oxolan-2-one
• Synonyms: (E)-3-(2-hydroxybenzylidene)dihydrofuran-2(3H)-one

Database IDs

• PubChem SID: 162107414
• PubChem CID: 762413

CALCULATED PROPERTIES

• Acid pKa: 9.190807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.133678
• LogD (pH = 7.4): 2.1268346
• Log P: 2.133766
• Molar Refractivity: 52.4354 cm^3
• Polarizability: 20.009958 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true