1-(7-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

• ChemBase ID: 304098
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(c(cc2c(c1)C=CC(O2)(C)C)OC)C(=O)C
• Canonical SMILES: COc1cc2OC(C)(C)C=Cc2cc1C(=O)C
• InChI: InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
• InChIKey: WXVLCNREBFDEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
• IUPAC Traditional name: encecalin
• Synonyms: 6-Acetyl-7-methoxy-2,2-dimethylchromene; Encecalin

Database IDs

• CAS Number: 20628-09-5

CALCULATED PROPERTIES

• Acid pKa: 15.763882
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2738454
• LogD (pH = 7.4): 2.2738454
• Log P: 2.2738454
• Molar Refractivity: 67.3174 cm^3
• Polarizability: 25.565292 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil