dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)

C23H30F6NiO6 — CID 161352792

IUPACdodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C19H30O2.2C2HF3O2.Ni/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;2*3-2(4,5)1(6)7;/h11-13,15-16H,2-10,14,17H2,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyVODIOAROUGDQES-UHFFFAOYSA-L
MW575.17 g/mol
LogP4.36
Rot. Bonds12

About dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)

dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate) (PubChem CID 161352792) has the molecular formula C23H30F6NiO6 and a molecular weight of 575.17 g/mol. Its IUPAC name is dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namedodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
PubChem CID161352792
Molecular FormulaC23H30F6NiO6
Molecular Weight575.17 g/mol
Exact Mass574.13
IUPAC Namedodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C19H30O2.2C2HF3O2.Ni/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;2*3-2(4,5)1(6)7;/h11-13,15-16H,2-10,14,17H2,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyVODIOAROUGDQES-UHFFFAOYSA-L
XLogP4.36
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)?
The IUPAC name of dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate) (CID 161352792) is dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate) is CCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ni+2].
What is the InChIKey of dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)?
The InChIKey is VODIOAROUGDQES-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30O2.2C2HF3O2.Ni/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;2*3-2(4,5)1(6)7;/h11-13,15-16H,2-10,14,17H2,1H3;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)?
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate) has a molecular weight of 575.17 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 161352792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).