5,6-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 277363
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12c(c(ccc2OCCC1=O)C)C
• Canonical SMILES: O=C1CCOc2c1c(C)c(cc2)C
• InChI: InChI=1S/C11H12O2/c1-7-3-4-10-11(8(7)2)9(12)5-6-13-10/h3-4H,5-6H2,1-2H3
• InChIKey: XHHYWVTVTKSSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,6-dimethyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,6-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD18648331
• PubChem SID: 164333273
• PubChem CID: 13522481

CALCULATED PROPERTIES

• Acid pKa: 14.545025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3384066
• LogD (pH = 7.4): 2.3384066
• Log P: 2.3384066
• Molar Refractivity: 51.1467 cm^3
• Polarizability: 19.379438 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%