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

• ChemBase ID: 121371
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C1(=C(C(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: O=C1C=C(C(=O)C(=C1C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C14H20O3/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16/h7,17H,1-6H3
• InChIKey: OIBNNHWXRCJHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215724
• PubChem CID: 919672

CALCULATED PROPERTIES

• Acid pKa: 8.798217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3596084
• LogD (pH = 7.4): 3.3428092
• Log P: 3.3598268
• Molar Refractivity: 68.9598 cm^3
• Polarizability: 26.06781 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true