2-ethyl-4H-chromen-4-one

• ChemBase ID: 110367
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CCc1cc(=O)c2c(o1)cccc2
• Canonical SMILES: CCc1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C11H10O2/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-7H,2H2,1H3
• InChIKey: KTVKQTNGWVJHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4H-chromen-4-one
• IUPAC Traditional name: 2-ethylchromen-4-one
• Synonyms: 2-ETHYLCHROMONE

Database IDs

• CAS Number: 14736-30-2
• PubChem SID: 162095802
• PubChem CID: 251150

CALCULATED PROPERTIES

• Acid pKa: 15.418003
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3940756
• LogD (pH = 7.4): 2.3940756
• Log P: 2.3940756
• Molar Refractivity: 51.6312 cm^3
• Polarizability: 19.290098 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214699

MP Biomedicals Rare Chemical collection