ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

• ChemBase ID: 304651
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C1=CC(C=CC1=O)(O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(O)C=CC(=O)C=C1
• InChI: InChI=1S/C10H12O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h3-6,13H,2,7H2,1H3
• InChIKey: PCTPJULDTWCNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Database IDs

• CAS Number: 60263-06-1

CALCULATED PROPERTIES

• Acid pKa: 13.666344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5504044
• LogD (pH = 7.4): 0.5504042
• Log P: 0.5504044
• Molar Refractivity: 51.9868 cm^3
• Polarizability: 19.443472 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil