methyl 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 183429
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)OC)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-4-5-13-10(2)12-7-6-11(20-9-15(17)19-3)8-14(12)21-16(13)18/h6-8H,4-5,9H2,1-3H3
• InChIKey: MEUWMNSHUPKAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164239339
• PubChem CID: 721068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8336482
• LogD (pH = 7.4): 2.8336482
• Log P: 2.8336482
• Molar Refractivity: 76.7066 cm^3
• Polarizability: 30.051235 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds