4,6-di-tert-butylbenzene-1,2,3-triol

• ChemBase ID: 86216
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: Oc1c(c(cc(c1O)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: Oc1c(O)c(O)c(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3
• InChIKey: NRVDOWRFIAEMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-di-tert-butylbenzene-1,2,3-triol
• IUPAC Traditional name: 4,6-di-tert-butylbenzene-1,2,3-triol
• Synonyms: 4,6-di(tert-butyl)benzene-1,2,3-triol

Database IDs

• MDL Number: MFCD00043703
• PubChem SID: 162073332
• PubChem CID: 138079

CALCULATED PROPERTIES

• Acid pKa: 9.197149
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.152576
• LogD (pH = 7.4): 4.145836
• Log P: 4.1526623
• Molar Refractivity: 69.3325 cm^3
• Polarizability: 26.716486 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true