4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzaldehyde

• ChemBase ID: 305732
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: c1c(c(c(cc1C=O)CC=C(C)C)O)CC=C(C)C
• Canonical SMILES: O=Cc1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O
• InChI: InChI=1S/C17H22O2/c1-12(2)5-7-15-9-14(11-18)10-16(17(15)19)8-6-13(3)4/h5-6,9-11,19H,7-8H2,1-4H3
• InChIKey: OHVUELCNFASQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzaldehyde
• Synonyms: 3,5-Diprenyl-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 52275-04-4

CALCULATED PROPERTIES

• Acid pKa: 6.930316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.823598
• LogD (pH = 7.4): 4.2517023
• Log P: 4.839317
• Molar Refractivity: 83.1085 cm^3
• Polarizability: 30.778885 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder