2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanoic acid

• ChemBase ID: 59867
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18)
• InChIKey: YGGFKEHKKRYCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanoic acid
• Synonyms: 2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta-[c]chromen-9-yl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD02058427
• PubChem SID: 162064630
• PubChem CID: 2771991

CALCULATED PROPERTIES

• Acid pKa: 3.4524412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.824298
• LogD (pH = 7.4): -0.52740616
• Log P: 2.8616452
• Molar Refractivity: 75.0694 cm^3
• Polarizability: 29.01484 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false