7-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 81842
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O1c2c(ccc(c2)C)C(=O)CC1
• Canonical SMILES: Cc1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C10H10O2/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-3,6H,4-5H2,1H3
• InChIKey: OKVHJJOYXWCTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-methylchroman-4-one

Database IDs

• MDL Number: MFCD00208231
• PubChem SID: 162068961
• PubChem CID: 2777830

CALCULATED PROPERTIES

• Acid pKa: 14.561497
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8249853
• LogD (pH = 7.4): 1.8249851
• Log P: 1.8249853
• Molar Refractivity: 46.1055 cm^3
• Polarizability: 17.615068 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true