4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-(3-methylbut-2-enoyl)benzoic acid

• ChemBase ID: 305070
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1c(c(c(cc1C(=O)O)CC=C(C)C)O)C(=O)C=C(C)C
• Canonical SMILES: CC(=CCc1cc(cc(c1O)C(=O)C=C(C)C)C(=O)O)C
• InChI: InChI=1S/C17H20O4/c1-10(2)5-6-12-8-13(17(20)21)9-14(16(12)19)15(18)7-11(3)4/h5,7-9,19H,6H2,1-4H3,(H,20,21)
• InChIKey: MRQCEQPYILVFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-(3-methylbut-2-enoyl)benzoic acid
• IUPAC Traditional name: 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-(3-methylbut-2-enoyl)benzoic acid
• Synonyms: 4-Hydroxy-3-(3-methyl-2-butenoyl)- 5-(3-methyl-2-butenyl)benzoic acid

Database IDs

• CAS Number: 155051-85-7

CALCULATED PROPERTIES

• Acid pKa: 4.1854277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.309433
• LogD (pH = 7.4): 1.2253667
• Log P: 4.6497674
• Molar Refractivity: 84.5439 cm^3
• Polarizability: 31.23864 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder