4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one

• ChemBase ID: 111340
• Molecular Formular: C15H21O6Tb
• Molecular Mass: 456.24898
• Monoisotopic Mass: 456.05915939
• SMILES: CC(=O)/C=C(/C)\O[Tb](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Tb](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Tb/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: PJKGSRIANPFVEQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one
• Synonyms: TERBIUM ACETYLACETONATE

Database IDs

• PubChem SID: 162106548
• PubChem CID: 71300206

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 36.39493 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218711

MP Biomedicals Rare Chemical collection