1-[2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one

• ChemBase ID: 79527
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(c1c(c(c(cc1)O)CC=C)O)C
• Canonical SMILES: C=CCc1c(O)ccc(c1O)C(=O)C
• InChI: InChI=1S/C11H12O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h3,5-6,13-14H,1,4H2,2H3
• InChIKey: SCTZFHGSNSIMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,4-dihydroxy-3-(prop-2-en-1-yl)phenyl]ethanone
• Synonyms: 1-(3-allyl-2,4-dihydroxyphenyl)ethan-1-one; 1-(3-Allyl-2,4-dihydroxyphenyl)ethanone

Database IDs

• CAS Number: 38987-00-7
• MDL Number: MFCD00068618
• PubChem SID: 162044290
• PubChem CID: 2775176

CALCULATED PROPERTIES

• Acid pKa: 7.68885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.669551
• LogD (pH = 7.4): 2.4929411
• Log P: 2.6723335
• Molar Refractivity: 54.7099 cm^3
• Polarizability: 20.553633 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%