3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl propanoate

• ChemBase ID: 186493
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c2c(oc(=O)c1CC)cc(c(c2)CC)OC(=O)CC)C
• Canonical SMILES: CCC(=O)Oc1cc2oc(=O)c(c(c2cc1CC)C)CC
• InChI: InChI=1S/C17H20O4/c1-5-11-8-13-10(4)12(6-2)17(19)21-15(13)9-14(11)20-16(18)7-3/h8-9H,5-7H2,1-4H3
• InChIKey: OTMPXEKQUNSDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl propanoate
• IUPAC Traditional name: 3,6-diethyl-4-methyl-2-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164242403
• PubChem CID: 879571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.18866
• LogD (pH = 7.4): 4.18866
• Log P: 4.18866
• Molar Refractivity: 80.1902 cm^3
• Polarizability: 31.096708 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds