6-acetyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305541
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(ccc2c(c1)C(=O)CC(O2)(C)C)C(=O)C
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cc(cc2)C(=O)C
• InChI: InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
• InChIKey: CKWLEUNYCBGFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-acetyl-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 6-Acetyl-2,2-dimethylchroman-4-one

Database IDs

• CAS Number: 68799-41-7

CALCULATED PROPERTIES

• Acid pKa: 14.794488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5663631
• LogD (pH = 7.4): 1.566363
• Log P: 1.5663631
• Molar Refractivity: 60.5241 cm^3
• Polarizability: 23.272402 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder