7-[(3-methylbut-2-en-1-yl)oxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 187433
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC=C(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C17H20O3/c1-4-5-13-10-17(18)20-16-11-14(6-7-15(13)16)19-9-8-12(2)3/h6-8,10-11H,4-5,9H2,1-3H3
• InChIKey: LLYUNXMRMBCCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylbut-2-en-1-yl)oxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-methylbut-2-en-1-yl)oxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164243343
• PubChem CID: 853023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1754665
• LogD (pH = 7.4): 4.1754665
• Log P: 4.1754665
• Molar Refractivity: 80.614 cm^3
• Polarizability: 30.865149 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds