2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol

• ChemBase ID: 294152
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: Oc1cc(C(C)(C)CC)c(O)cc1C(C)(C)CC
• Canonical SMILES: CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C
• InChI: InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3
• InChIKey: CZNRFEXEPBITDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol
• IUPAC Traditional name: 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol
• Synonyms: 2,5-Di-tert-pentylbenzene-1,4-diol

Database IDs

• CAS Number: 79-74-3
• MDL Number: MFCD00027029
• PubChem SID: 180679683
• PubChem CID: 6610

CALCULATED PROPERTIES

• Acid pKa: 10.339675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.345359
• LogD (pH = 7.4): 5.344869
• Log P: 5.345365
• Molar Refractivity: 76.5536 cm^3
• Polarizability: 29.805922 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%