calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate

C20H20CaF14O4 — CID 138395370

IUPACcalcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ca+2]
InChIInChI=1S/2C10H11F7O2.Ca/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;/q;;+2/p-2/b5-4+;5-4-;
InChIKeyUUXRFZXYYNXEBG-CDEMTMJJSA-L
MW630.43 g/mol
LogP4.98
Rot. Bonds6

About calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate

calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (PubChem CID 138395370) has the molecular formula C20H20CaF14O4 and a molecular weight of 630.43 g/mol. Its IUPAC name is calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate.

Molecular Properties

Compound Namecalcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
PubChem CID138395370
Molecular FormulaC20H20CaF14O4
Molecular Weight630.43 g/mol
Exact Mass630.08
IUPAC Namecalcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ca+2]
InChIInChI=1S/2C10H11F7O2.Ca/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;/q;;+2/p-2/b5-4+;5-4-;
InChIKeyUUXRFZXYYNXEBG-CDEMTMJJSA-L
XLogP4.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate with MolForge

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Related Compounds

silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500
CID 170997453
CID 170997453
ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 57369679
cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 171030514
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
CID 4292676
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708697
calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate
CID 44717257
6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;silver;triethylphosphane
CID 146157526

Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate?
The IUPAC name of calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (CID 138395370) is calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate.
What is the SMILES notation for calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate?
The canonical SMILES for calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate is CC(C)(C)/C([O-])=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)/C([O-])=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F.[Ca+2].
What is the InChIKey of calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate?
The InChIKey is UUXRFZXYYNXEBG-CDEMTMJJSA-L. The full InChI is InChI=1S/2C10H11F7O2.Ca/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;/q;;+2/p-2/b5-4+;5-4-;.
What are the key properties of calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate?
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate has a molecular weight of 630.43 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate is sourced from PubChem (CID 138395370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).