6-methyl-7-(2-oxopropoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 311482
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)C)CCC3
• Canonical SMILES: CC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C16H16O4/c1-9(17)8-19-14-7-6-12-11-4-3-5-13(11)16(18)20-15(12)10(14)2/h6-7H,3-5,8H2,1-2H3
• InChIKey: JLYIBZRYQJEBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7-(2-oxopropoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6-methyl-7-(2-oxopropoxy)-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 6-methyl-7-(2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• CAS Number: 307548-94-3
• MDL Number: MFCD01845284

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6225064
• Log P: 2.6225064
• Molar Refractivity: 74.1266 cm^3
• Polarizability: 28.542278 Å^3
• Polar Surface Area: 52.6 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6225064