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

• ChemBase ID: 187465
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3
• InChIKey: SMHJTSOVVRGDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243375
• PubChem CID: 320362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9869344
• LogD (pH = 7.4): 2.9869344
• Log P: 2.9869344
• Molar Refractivity: 67.13 cm^3
• Polarizability: 25.337341 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds