3-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 311497
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)C)cc3)CCCC2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C16H16O4/c1-10(17)9-19-11-6-7-13-12-4-2-3-5-14(12)16(18)20-15(13)8-11/h6-8H,2-5,9H2,1H3
• InChIKey: RNGMQVTVRDIZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-(2-oxopropoxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 3-(2-oxopropoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Database IDs

• CAS Number: 335419-03-9
• MDL Number: MFCD01877524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5536537
• LogD (pH = 7.4): 2.5536537
• Log P: 2.5536537
• Molar Refractivity: 73.6864 cm^3
• Polarizability: 28.615854 Å^3
• Polar Surface Area: 52.6 Å^2