2,5-di-tert-butyl-3-hydroxy-6-methoxycyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 121883
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: C1(=C(C(=O)C(=C(C1=O)OC)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: COC1=C(C(=O)C(=C(C1=O)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H22O4/c1-14(2,3)8-10(16)11(17)9(15(4,5)6)13(19-7)12(8)18/h16H,1-7H3
• InChIKey: AYICBCLLPISQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butyl-3-hydroxy-6-methoxycyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,5-di-tert-butyl-3-hydroxy-6-methoxycyclohexa-2,5-diene-1,4-dione
• Synonyms: 2,5-di-tert-butyl-3-hydroxy-6-methoxycyclohexa-2,5-diene-1,4-dione

Database IDs

• PubChem SID: 162216236
• PubChem CID: 909758

CALCULATED PROPERTIES

• Acid pKa: 8.161664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9530513
• LogD (pH = 7.4): 2.8846781
• Log P: 2.9539967
• Molar Refractivity: 75.6784 cm^3
• Polarizability: 28.611801 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true