7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one

• ChemBase ID: 126362
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C1COc2c(OC1)cc(cc2)C
• Canonical SMILES: O=C1COc2c(OC1)ccc(c2)C
• InChI: InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
• InChIKey: SWUIQEBPZIHZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
• IUPAC Traditional name: calone
• Synonyms: Calone 1951; Watermelon ketone; Methylbenzodioxepinone; Calone

Database IDs

• CAS Number: 28940-11-6
• PubChem SID: 162220696
• PubChem CID: 120101
• Chemspider ID: 107218
• Wikipedia Title: Calone

CALCULATED PROPERTIES

• Acid pKa: 18.911558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6802626
• LogD (pH = 7.4): 1.6802626
• Log P: 1.6802626
• Molar Refractivity: 47.1022 cm^3
• Polarizability: 18.327171 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true