2-hexyl-5-propylbenzene-1,3-diol

• ChemBase ID: 126872
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: Oc1cc(cc(O)c1CCCCCC)CCC
• Canonical SMILES: CCCCCCc1c(O)cc(cc1O)CCC
• InChI: InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3
• InChIKey: VERGPVBZPMTZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-5-propylbenzene-1,3-diol
• IUPAC Traditional name: 2-hexyl-5-propylbenzene-1,3-diol
• Synonyms: 2-n-hexyl-5-n-propylresorcinol; DB-2073

Database IDs

• CAS Number: 39341-78-1
• PubChem SID: 162221199
• PubChem CID: 197183
• Chemspider ID: 170764
• Wikipedia Title: DB-2073

CALCULATED PROPERTIES

• Acid pKa: 9.681795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.50491
• LogD (pH = 7.4): 5.502687
• Log P: 5.5049386
• Molar Refractivity: 72.3092 cm^3
• Polarizability: 27.965042 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false