3-(propan-2-yloxy)-4-(tributylstannyl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 63746
• Molecular Formular: C19H34O3Sn
• Molecular Mass: 429.17246
• Monoisotopic Mass: 430.15298895
• SMILES: C1(=C(C(=O)C1=O)[Sn](CCCC)(CCCC)CCCC)OC(C)C
• Canonical SMILES: CCCC[Sn](C1=C(C(=O)C1=O)OC(C)C)(CCCC)CCCC
• InChI: InChI=1S/C7H7O3.3C4H9.Sn/c1-4(2)10-6-3-5(8)7(6)9;3*1-3-4-2;/h4H,1-2H3;3*1,3-4H2,2H3
• InChIKey: AMVLEBHYELFWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)-4-(tributylstannyl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-isopropoxy-4-(tributylstannyl)cyclobut-3-ene-1,2-dione
• Synonyms: 3-Isopropoxy-4-(tributylstannyl)-1,2-cyclobutenedione; 3-[(Prop-2-yl)oxy]-4-(tributylstannyl)cyclobut-3-ene-1,2-dione; (3,4-Dioxo-2-isopropoxycyclobut-1-en-1-yl)tributylstannane; 3-Isopropoxy-4-(tributylstannyl)cyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 129034-70-4
• MDL Number: MFCD01319011
• PubChem SID: 162029485
• PubChem CID: 2736683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.5374
• LogD (pH = 7.4): 6.5374
• Log P: 6.5374
• Molar Refractivity: 94.5649 cm^3
• Polarizability: 40.99278 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%