3-ethyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 59810
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C13H14O3/c1-4-9-7(2)10-5-6-11(14)8(3)12(10)16-13(9)15/h5-6,14H,4H2,1-3H3
• InChIKey: GNXXGLPSRSIGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-7-hydroxy-4,8-dimethylchromen-2-one
• Synonyms: 3-Ethyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

Database IDs

• CAS Number: 31575-15-2
• MDL Number: MFCD02955593
• PubChem SID: 162064573
• PubChem CID: 5400565

CALCULATED PROPERTIES

• Acid pKa: 8.222691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1319127
• LogD (pH = 7.4): 3.072256
• Log P: 3.1327295
• Molar Refractivity: 61.8108 cm^3
• Polarizability: 23.590557 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false