2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid

• ChemBase ID: 305149
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1c2c(c(cc1C(=O)O)CC=C(C)C)OC(C=C2)(C)C
• Canonical SMILES: CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)O)C
• InChI: InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)
• InChIKey: MCQWYGYDCGLCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromene-6-carboxylic acid
• Synonyms: 2,2-Dimethyl-8-prenylchromene 6-carboxylic acid

Database IDs

• CAS Number: 151731-50-9

CALCULATED PROPERTIES

• Acid pKa: 4.267129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0046468
• LogD (pH = 7.4): 1.2733406
• Log P: 4.2600193
• Molar Refractivity: 81.9504 cm^3
• Polarizability: 30.59987 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0