(2Z)-4-methoxy-2-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]cyclopent-4-ene-1,3-dione

• ChemBase ID: 304060
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C1(=CC(=O)/C(=C(\C=C\c2ccccc2)/OC)/C1=O)OC
• Canonical SMILES: CO/C(=C\1/C(=O)C=C(C1=O)OC)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O4/c1-19-13(9-8-11-6-4-3-5-7-11)15-12(17)10-14(20-2)16(15)18/h3-10H,1-2H3/b9-8+,15-13-
• InChIKey: FITVJPYUOAZKPN-PBMBQWDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-methoxy-2-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]cyclopent-4-ene-1,3-dione
• IUPAC Traditional name: methyllucidone
• Synonyms: Methyllucidone

Database IDs

• CAS Number: 19956-54-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3517234
• LogD (pH = 7.4): 2.3517234
• Log P: 2.3517234
• Molar Refractivity: 79.2367 cm^3
• Polarizability: 28.89315 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.0