4-(2-methylheptan-2-yl)benzene-1,3-diol

• ChemBase ID: 107485
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: CCCCCC(C)(C)c1ccc(O)cc1O
• Canonical SMILES: CCCCCC(c1ccc(cc1O)O)(C)C
• InChI: InChI=1S/C14H22O2/c1-4-5-6-9-14(2,3)12-8-7-11(15)10-13(12)16/h7-8,10,15-16H,4-6,9H2,1-3H3
• InChIKey: IKFKZQCCWZJFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylheptan-2-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(2-methylheptan-2-yl)benzene-1,3-diol
• Synonyms: p-tert-OCTYLRESORCINOL

Database IDs

• CAS Number: 28122-52-3
• PubChem SID: 162093218
• PubChem CID: 20466077

CALCULATED PROPERTIES

• Acid pKa: 9.665531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6894164
• LogD (pH = 7.4): 4.6871095
• Log P: 4.689446
• Molar Refractivity: 67.0897 cm^3
• Polarizability: 26.19707 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203936

MP Biomedicals Rare Chemical collection