(1E)-1-(2-hydroxyphenyl)-4,4-dimethylpent-1-en-3-one

• ChemBase ID: 113232
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=C\c1c(O)cccc1)/C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C/c1ccccc1O
• InChI: InChI=1S/C13H16O2/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-9,14H,1-3H3/b9-8+
• InChIKey: UILHBSJVUCZZMQ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(2-hydroxyphenyl)-4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: (1E)-1-(2-hydroxyphenyl)-4,4-dimethylpent-1-en-3-one
• Synonyms: (1E)-1-(2-hydroxyphenyl)-4,4-dimethylpent-1-en-3-one

Database IDs

• MDL Number: MFCD00569749
• PubChem SID: 162097631
• PubChem CID: 789527

CALCULATED PROPERTIES

• Acid pKa: 8.865651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9614968
• LogD (pH = 7.4): 3.9471571
• Log P: 3.9616828
• Molar Refractivity: 62.2943 cm^3
• Polarizability: 23.735786 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.294

Product Information

• Purity: 95+%