1-[2-hydroxy-6-(2-hydroxypropoxy)-3-propylphenyl]ethan-1-one

• ChemBase ID: 79497
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: O(c1ccc(c(c1C(=O)C)O)CCC)CC(O)C
• Canonical SMILES: CCCc1ccc(c(c1O)C(=O)C)OCC(O)C
• InChI: InChI=1S/C14H20O4/c1-4-5-11-6-7-12(18-8-9(2)15)13(10(3)16)14(11)17/h6-7,9,15,17H,4-5,8H2,1-3H3
• InChIKey: ACKPXWNFKKANGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-6-(2-hydroxypropoxy)-3-propylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-6-(2-hydroxypropoxy)-3-propylphenyl]ethanone
• Synonyms: 1-[2-hydroxy-6-(2-hydroxypropoxy)-3-propylphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100623
• PubChem SID: 162044260
• PubChem CID: 596756

CALCULATED PROPERTIES

• Acid pKa: 10.450549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8486836
• LogD (pH = 7.4): 2.8483047
• Log P: 2.8486884
• Molar Refractivity: 69.8592 cm^3
• Polarizability: 26.947908 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true