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

• ChemBase ID: 121879
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C1(=C(C(=O)C(=C(C1=O)O)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: OC1=C(C(=O)C(=C(C1=O)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C14H20O4/c1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16/h15,18H,1-6H3
• InChIKey: ITDLBGKPPOHWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216232
• PubChem CID: 910702

CALCULATED PROPERTIES

• Acid pKa: 7.827739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8391325
• LogD (pH = 7.4): 2.7033942
• Log P: 2.841169
• Molar Refractivity: 70.9272 cm^3
• Polarizability: 26.704042 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true