2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzene-1,4-diol

• ChemBase ID: 306122
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1c(c(cc(c1)O)c1cc(ccc1O)CC=C)O
• Canonical SMILES: C=CCc1ccc(c(c1)c1cc(O)ccc1O)O
• InChI: InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
• InChIKey: KIQCVMGDSBIIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzene-1,4-diol
• IUPAC Traditional name: 2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzene-1,4-diol
• Synonyms: Magnotriol A; Randaiol

Database IDs

• CAS Number: 87562-14-9

CALCULATED PROPERTIES

• Acid pKa: 8.803821
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8081315
• LogD (pH = 7.4): 3.7915516
• Log P: 3.808346
• Molar Refractivity: 71.4242 cm^3
• Polarizability: 28.400507 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil