1-(2-hydroxy-4-methoxyphenyl)-3-methylbut-2-en-1-one

• ChemBase ID: 85066
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(c1ccc(cc1O)OC)C=C(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)C=C(C)C
• InChI: InChI=1S/C12H14O3/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-7,14H,1-3H3
• InChIKey: GXADWTXRFKYQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)-3-methylbut-2-en-1-one
• Synonyms: 1-(2-hydroxy-4-methoxyphenyl)-3-methylbut-2-en-1-one

Database IDs

• MDL Number: MFCD00276120
• PubChem SID: 162072182
• PubChem CID: 10899766

CALCULATED PROPERTIES

• Acid pKa: 8.108504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1048858
• LogD (pH = 7.4): 3.0289862
• Log P: 3.105946
• Molar Refractivity: 59.5081 cm^3
• Polarizability: 22.467493 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true