4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzaldehyde

• ChemBase ID: 306196
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1c(c(cc(c1)C=O)c1cc(ccc1O)CC=C)O
• Canonical SMILES: C=CCc1ccc(c(c1)c1cc(C=O)ccc1O)O
• InChI: InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2
• InChIKey: KDWYPRNOEMXUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]benzaldehyde
• Synonyms: Magnaldehyde D

Database IDs

• CAS Number: 93753-33-4

CALCULATED PROPERTIES

• Acid pKa: 6.846816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8054335
• LogD (pH = 7.4): 3.1699557
• Log P: 3.8244135
• Molar Refractivity: 76.0273 cm^3
• Polarizability: 29.690804 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder