calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate

C5H3CaF6O3+ — CID 44717257

IUPACcalcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate
SMILESO.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ca+2]
InChIInChI=1S/C5H2F6O2.Ca.H2O/c6-4(7,8)2(12)1-3(13)5(9,10)11;;/h1,12H;;1H2/q;+2;/p-1/b2-1-;;
InChIKeyDEOJPWXJMFWIOO-UAIGNFCESA-M
MW265.14 g/mol
LogP-0.28
Rot. Bonds1

About calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate

calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate (PubChem CID 44717257) has the molecular formula C5H3CaF6O3+ and a molecular weight of 265.14 g/mol. Its IUPAC name is calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate.

Molecular Properties

Compound Namecalcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate
PubChem CID44717257
Molecular FormulaC5H3CaF6O3+
Molecular Weight265.14 g/mol
Exact Mass264.96
IUPAC Namecalcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate
SMILESO.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ca+2]
InChIInChI=1S/C5H2F6O2.Ca.H2O/c6-4(7,8)2(12)1-3(13)5(9,10)11;;/h1,12H;;1H2/q;+2;/p-1/b2-1-;;
InChIKeyDEOJPWXJMFWIOO-UAIGNFCESA-M
XLogP-0.28
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate?
The IUPAC name of calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate (CID 44717257) is calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate.
What is the SMILES notation for calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate?
The canonical SMILES for calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate is O.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ca+2].
What is the InChIKey of calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate?
The InChIKey is DEOJPWXJMFWIOO-UAIGNFCESA-M. The full InChI is InChI=1S/C5H2F6O2.Ca.H2O/c6-4(7,8)2(12)1-3(13)5(9,10)11;;/h1,12H;;1H2/q;+2;/p-1/b2-1-;;.
What are the key properties of calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate?
calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate has a molecular weight of 265.14 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;hydrate is sourced from PubChem (CID 44717257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).