4-butyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 189397
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)C
• InChI: InChI=1S/C16H18O4/c1-3-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-10-11(2)17/h6-9H,3-5,10H2,1-2H3
• InChIKey: BAUMYRGKQXUMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164245307
• PubChem CID: 1637055

CALCULATED PROPERTIES

• Acid pKa: 18.275206
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0663977
• LogD (pH = 7.4): 3.0663977
• Log P: 3.0663977
• Molar Refractivity: 75.7325 cm^3
• Polarizability: 29.339434 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds