bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)

C22H22NiO4 — CID 2750417

IUPACbis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
SMILESCC(=O)/C(=C\[O-])Cc1ccccc1.CC(=O)/C(=C\[O-])Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C11H12O2.Ni/c2*1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2*2-6,8,12H,7H2,1H3;/q;;+2/p-2/b2*11-8-;
InChIKeyRBUSXTJSRSNTBQ-FGAGSVKJSA-L
MW409.11 g/mol
LogP2.12
Rot. Bonds6

About bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)

bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+) (PubChem CID 2750417) has the molecular formula C22H22NiO4 and a molecular weight of 409.11 g/mol. Its IUPAC name is bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+).

Molecular Properties

Compound Namebis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
PubChem CID2750417
Molecular FormulaC22H22NiO4
Molecular Weight409.11 g/mol
Exact Mass408.09
IUPAC Namebis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
SMILESCC(=O)/C(=C\[O-])Cc1ccccc1.CC(=O)/C(=C\[O-])Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C11H12O2.Ni/c2*1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2*2-6,8,12H,7H2,1H3;/q;;+2/p-2/b2*11-8-;
InChIKeyRBUSXTJSRSNTBQ-FGAGSVKJSA-L
XLogP2.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.11
LogP ≤ 52.12
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'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)?
The IUPAC name of bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+) (CID 2750417) is bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+).
What is the SMILES notation for bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)?
The canonical SMILES for bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+) is CC(=O)/C(=C\[O-])Cc1ccccc1.CC(=O)/C(=C\[O-])Cc1ccccc1.[Ni+2].
What is the InChIKey of bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)?
The InChIKey is RBUSXTJSRSNTBQ-FGAGSVKJSA-L. The full InChI is InChI=1S/2C11H12O2.Ni/c2*1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2*2-6,8,12H,7H2,1H3;/q;;+2/p-2/b2*11-8-;.
What are the key properties of bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)?
bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+) has a molecular weight of 409.11 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+) is sourced from PubChem (CID 2750417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).