2-ethyl-5-methoxybenzene-1,3-diol

• ChemBase ID: 79515
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: Oc1c(c(cc(c1)OC)O)CC
• Canonical SMILES: CCc1c(O)cc(cc1O)OC
• InChI: InChI=1S/C9H12O3/c1-3-7-8(10)4-6(12-2)5-9(7)11/h4-5,10-11H,3H2,1-2H3
• InChIKey: WGXZSNDFPXPYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-methoxybenzene-1,3-diol
• IUPAC Traditional name: 2-ethyl-5-methoxybenzene-1,3-diol
• Synonyms: 2-ethyl-5-methoxybenzene-1,3-diol

Database IDs

• MDL Number: MFCD00100643
• PubChem SID: 162044278
• PubChem CID: 2775162

CALCULATED PROPERTIES

• Acid pKa: 9.534488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.166394
• LogD (pH = 7.4): 2.1632776
• Log P: 2.166434
• Molar Refractivity: 46.1252 cm^3
• Polarizability: 17.67018 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true