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

• ChemBase ID: 121884
• Molecular Formular: C18H31NO3
• Molecular Mass: 309.44364
• Monoisotopic Mass: 309.23039386
• SMILES: C1(=C(C(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C)O.C(N)(C)(C)C
• Canonical SMILES: CC(N)(C)C.O=C1C=C(C(=O)C(=C1C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C14H20O3.C4H11N/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16;1-4(2,3)5/h7,17H,1-6H3;5H2,1-3H3
• InChIKey: YOIAXWZPAMDKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione; 2-methylpropan-2-amine
• IUPAC Traditional name: 2,5-di-tert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione; erbumine
• Synonyms: 2,5-di-tert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione compound with 2-methylpropan-2-amine (1:1)

Database IDs

• PubChem SID: 162216237
• PubChem CID: 44820680

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

PROPERTIES

Product Information

• Salt Data: C(CH3)3NH2