1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]strontio}oxy)-7,7-dimethyloct-5-en-4-one hydrate

• ChemBase ID: 94704
• Molecular Formular: C20H22F14O5Sr
• Molecular Mass: 695.9833248
• Monoisotopic Mass: 696.02998088
• SMILES: O(/C(=C/C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C)[Sr]O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C.O
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(\C(C)(C)C)/O[Sr]O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C.O
• InChI: InChI=1S/2C10H11F7O2.H2O.Sr/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;;/h2*4,18H,1-3H3;1H2;/q;;;+2/p-2
• InChIKey: NGUAVMRFAYYOBZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]strontio}oxy)-7,7-dimethyloct-5-en-4-one hydrate
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]strontio}oxy)-7,7-dimethyloct-5-en-4-one hydrate
• Synonyms: Bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)strontium hydrate

Database IDs

• CAS Number: 36885-30-0
• MDL Number: MFCD00150885
• PubChem SID: 162081358
• PubChem CID: 45933608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.719
• LogD (pH = 7.4): 8.719
• Log P: 8.719
• Molar Refractivity: 102.3296 cm^3
• Polarizability: 41.527386 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >200°C
• Boiling Point: 230°C

Safety Information

• Storage Warning: Irritant