butyl 2-[(2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 181188
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C15H16O5/c1-2-3-8-18-15(17)10-19-12-6-4-11-5-7-14(16)20-13(11)9-12/h4-7,9H,2-3,8,10H2,1H3
• InChIKey: UBNWYXCWVCOIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-[(2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: butyl 2-[(2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164237098
• PubChem CID: 1591636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5734646
• LogD (pH = 7.4): 2.5734646
• Log P: 2.5734646
• Molar Refractivity: 72.7391 cm^3
• Polarizability: 28.217974 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds