4-methyl-2-oxo-2H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 189443
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H14O4/c1-8(2)14(16)17-10-4-5-11-9(3)6-13(15)18-12(11)7-10/h4-8H,1-3H3
• InChIKey: YHKLRONIWKBAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164245353
• PubChem CID: 728527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9335372
• LogD (pH = 7.4): 2.9335372
• Log P: 2.9335372
• Molar Refractivity: 66.1644 cm^3
• Polarizability: 25.658863 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