4-(3-hydroxy-2-methoxyphenyl)butan-2-one

• ChemBase ID: 84811
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(CCc1cccc(c1OC)O)C
• Canonical SMILES: COc1c(cccc1O)CCC(=O)C
• InChI: InChI=1S/C11H14O3/c1-8(12)6-7-9-4-3-5-10(13)11(9)14-2/h3-5,13H,6-7H2,1-2H3
• InChIKey: BYBXSRMPMBKJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-2-methoxyphenyl)butan-2-one
• IUPAC Traditional name: 4-(3-hydroxy-2-methoxyphenyl)butan-2-one
• Synonyms: 4-(3-hydroxy-2-methoxyphenyl)butan-2-one

Database IDs

• MDL Number: MFCD01570914
• PubChem SID: 162071927
• PubChem CID: 586455

CALCULATED PROPERTIES

• Acid pKa: 9.913262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.923935
• LogD (pH = 7.4): 1.9226304
• Log P: 1.9239517
• Molar Refractivity: 53.9618 cm^3
• Polarizability: 20.889944 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true