5,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262809
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12c(OCCC1=O)c(ccc2C)C
• Canonical SMILES: O=C1CCOc2c1c(C)ccc2C
• InChI: InChI=1S/C11H12O2/c1-7-3-4-8(2)11-10(7)9(12)5-6-13-11/h3-4H,5-6H2,1-2H3
• InChIKey: NGHNVBFCBFQAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,8-dimethyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11104773
• PubChem SID: 164318719
• PubChem CID: 13953726

CALCULATED PROPERTIES

• Acid pKa: 14.552629
• 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: 19.380642 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%