7-hydroxy-3-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

• ChemBase ID: 304489
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1c(cc2c(c1)cc(c(=O)o2)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc2ccc(cc2oc1=O)O)C
• InChI: InChI=1S/C14H14O3/c1-9(2)3-4-11-7-10-5-6-12(15)8-13(10)17-14(11)16/h3,5-8,15H,4H2,1-2H3
• InChIKey: BOTVZVKUYCAWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(3-methylbut-2-en-1-yl)chromen-2-one
• Synonyms: 7-Hydroxy-3-prenylcoumarin

Database IDs

• CAS Number: 86654-26-4

CALCULATED PROPERTIES

• Acid pKa: 7.807361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0883691
• LogD (pH = 7.4): 2.9480996
• Log P: 3.0904903
• Molar Refractivity: 67.0882 cm^3
• Polarizability: 25.26534 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid