4-methyl-2-oxo-2H-chromen-6-yl propanoate

• ChemBase ID: 191593
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OC(=O)CC)C
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C13H12O4/c1-3-12(14)16-9-4-5-11-10(7-9)8(2)6-13(15)17-11/h4-7H,3H2,1-2H3
• InChIKey: BUBWUDTZAZFZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-6-yl propanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-6-yl propanoate

Database IDs

• PubChem SID: 164247503
• PubChem CID: 879296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.390551
• LogD (pH = 7.4): 2.390551
• Log P: 2.390551
• Molar Refractivity: 61.5899 cm^3
• Polarizability: 23.822922 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds