cyclododeca-1,5,9-triene;nickel

C12H18Ni — CID 72956495

IUPACcyclododeca-1,5,9-triene;nickel
SMILESC1=CCCC=CCCC=CCC1.[Ni]
InChIInChI=1S/C12H18.Ni/c1-2-4-6-8-10-12-11-9-7-5-3-1;/h1-2,7-10H,3-6,11-12H2;
InChIKeyRVXPUSSGELSUTI-UHFFFAOYSA-N
MW220.97 g/mol
LogP4.01
Rot. Bonds

About cyclododeca-1,5,9-triene;nickel

cyclododeca-1,5,9-triene;nickel (PubChem CID 72956495) has the molecular formula C12H18Ni and a molecular weight of 220.97 g/mol. Its IUPAC name is cyclododeca-1,5,9-triene;nickel.

Molecular Properties

Compound Namecyclododeca-1,5,9-triene;nickel
PubChem CID72956495
Molecular FormulaC12H18Ni
Molecular Weight220.97 g/mol
Exact Mass220.08
IUPAC Namecyclododeca-1,5,9-triene;nickel
SMILESC1=CCCC=CCCC=CCC1.[Ni]
InChIInChI=1S/C12H18.Ni/c1-2-4-6-8-10-12-11-9-7-5-3-1;/h1-2,7-10H,3-6,11-12H2;
InChIKeyRVXPUSSGELSUTI-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.97
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclododeca-1,5,9-triene;nickel?
The IUPAC name of cyclododeca-1,5,9-triene;nickel (CID 72956495) is cyclododeca-1,5,9-triene;nickel.
What is the SMILES notation for cyclododeca-1,5,9-triene;nickel?
The canonical SMILES for cyclododeca-1,5,9-triene;nickel is C1=CCCC=CCCC=CCC1.[Ni].
What is the InChIKey of cyclododeca-1,5,9-triene;nickel?
The InChIKey is RVXPUSSGELSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.Ni/c1-2-4-6-8-10-12-11-9-7-5-3-1;/h1-2,7-10H,3-6,11-12H2;.
What are the key properties of cyclododeca-1,5,9-triene;nickel?
cyclododeca-1,5,9-triene;nickel has a molecular weight of 220.97 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododeca-1,5,9-triene;nickel is sourced from PubChem (CID 72956495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).