(2E)-3-(7-methyl-4-oxo-4H-chromen-3-yl)prop-2-enal

• ChemBase ID: 182042
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c12c(=O)c(coc1cc(cc2)C)/C=C/C=O
• Canonical SMILES: O=C/C=C/c1coc2c(c1=O)ccc(c2)C
• InChI: InChI=1S/C13H10O3/c1-9-4-5-11-12(7-9)16-8-10(13(11)15)3-2-6-14/h2-8H,1H3/b3-2+
• InChIKey: WJXOXWYLGOBIEC-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-methyl-4-oxo-4H-chromen-3-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(7-methyl-4-oxochromen-3-yl)prop-2-enal

Database IDs

• PubChem SID: 164237952
• PubChem CID: 1712872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9865552
• LogD (pH = 7.4): 1.9865552
• Log P: 1.9865552
• Molar Refractivity: 61.7217 cm^3
• Polarizability: 22.728437 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds