4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl propanoate

• ChemBase ID: 189417
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CC)CCC(C)C
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)CCC(C)C
• InChI: InChI=1S/C18H22O4/c1-5-17(19)21-13-7-9-14-12(4)15(8-6-11(2)3)18(20)22-16(14)10-13/h7,9-11H,5-6,8H2,1-4H3
• InChIKey: YRQBOLHXJYXWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl propanoate
• IUPAC Traditional name: 4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164245327
• PubChem CID: 904843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4068265
• LogD (pH = 7.4): 4.4068265
• Log P: 4.4068265
• Molar Refractivity: 84.2986 cm^3
• Polarizability: 33.013042 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