4-methyl-5,7-bis[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 180787
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=C)C)OCC(=C)C)C
• Canonical SMILES: CC(=C)COc1cc(OCC(=C)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H20O4/c1-11(2)9-20-14-7-15(21-10-12(3)4)18-13(5)6-17(19)22-16(18)8-14/h6-8H,1,3,9-10H2,2,4-5H3
• InChIKey: MHRHQJSGKMTPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,7-bis[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-5,7-bis[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164236697
• PubChem CID: 927506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7166338
• LogD (pH = 7.4): 3.7166338
• Log P: 3.7166338
• Molar Refractivity: 85.6464 cm^3
• Polarizability: 33.13948 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds