calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)

C12H18CaO6 — CID 54692148

IUPACcalcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)
SMILESCCOC(=O)/C=C(/C)[O-].CCOC(=O)/C=C(/C)[O-].[Ca+2]
InChIInChI=1S/2C6H10O3.Ca/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;
InChIKeyWKYLIJPMLYKABW-SJGYQHGCSA-L
MW298.35 g/mol
LogP-0.75
Rot. Bonds4

About calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)

calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate) (PubChem CID 54692148) has the molecular formula C12H18CaO6 and a molecular weight of 298.35 g/mol. Its IUPAC name is calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate).

Molecular Properties

Compound Namecalcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)
PubChem CID54692148
Molecular FormulaC12H18CaO6
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Namecalcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)
SMILESCCOC(=O)/C=C(/C)[O-].CCOC(=O)/C=C(/C)[O-].[Ca+2]
InChIInChI=1S/2C6H10O3.Ca/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;
InChIKeyWKYLIJPMLYKABW-SJGYQHGCSA-L
XLogP-0.75
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)?
The IUPAC name of calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate) (CID 54692148) is calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate).
What is the SMILES notation for calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)?
The canonical SMILES for calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate) is CCOC(=O)/C=C(/C)[O-].CCOC(=O)/C=C(/C)[O-].[Ca+2].
What is the InChIKey of calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)?
The InChIKey is WKYLIJPMLYKABW-SJGYQHGCSA-L. The full InChI is InChI=1S/2C6H10O3.Ca/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;.
What are the key properties of calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate)?
calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate) has a molecular weight of 298.35 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((Z)-4-ethoxy-4-oxobut-2-en-2-olate) is sourced from PubChem (CID 54692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).