decanoate;nickel(2+);2,2,2-trichloroacetate

C12H19Cl3NiO4 — CID 22002704

IUPACdecanoate;nickel(2+);2,2,2-trichloroacetate
SMILESCCCCCCCCCC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl.[Ni+2]
InChIInChI=1S/C10H20O2.C2HCl3O2.Ni/c1-2-3-4-5-6-7-8-9-10(11)12;3-2(4,5)1(6)7;/h2-9H2,1H3,(H,11,12);(H,6,7);/q;;+2/p-2
InChIKeyYMUXTOSXZZKDQR-UHFFFAOYSA-L
MW392.33 g/mol
LogP1.98
Rot. Bonds8

About decanoate;nickel(2+);2,2,2-trichloroacetate

decanoate;nickel(2+);2,2,2-trichloroacetate (PubChem CID 22002704) has the molecular formula C12H19Cl3NiO4 and a molecular weight of 392.33 g/mol. Its IUPAC name is decanoate;nickel(2+);2,2,2-trichloroacetate.

Molecular Properties

Compound Namedecanoate;nickel(2+);2,2,2-trichloroacetate
PubChem CID22002704
Molecular FormulaC12H19Cl3NiO4
Molecular Weight392.33 g/mol
Exact Mass389.97
IUPAC Namedecanoate;nickel(2+);2,2,2-trichloroacetate
SMILESCCCCCCCCCC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl.[Ni+2]
InChIInChI=1S/C10H20O2.C2HCl3O2.Ni/c1-2-3-4-5-6-7-8-9-10(11)12;3-2(4,5)1(6)7;/h2-9H2,1H3,(H,11,12);(H,6,7);/q;;+2/p-2
InChIKeyYMUXTOSXZZKDQR-UHFFFAOYSA-L
XLogP1.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decanoate;nickel(2+);2,2,2-trichloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecanoate dihydroxide
CID 22409007
bis(chromium(3+));tetradecanoate;pentahydroxide
CID 138394583
dodecanoate;indium(3+);dihydroxide
CID 157264828
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
manganese(2+);bis(tricosanoate)
CID 100951425
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
dimagnesium;octadecanoate
CID 19105820

Frequently Asked Questions

What is the IUPAC name of decanoate;nickel(2+);2,2,2-trichloroacetate?
The IUPAC name of decanoate;nickel(2+);2,2,2-trichloroacetate (CID 22002704) is decanoate;nickel(2+);2,2,2-trichloroacetate.
What is the SMILES notation for decanoate;nickel(2+);2,2,2-trichloroacetate?
The canonical SMILES for decanoate;nickel(2+);2,2,2-trichloroacetate is CCCCCCCCCC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl.[Ni+2].
What is the InChIKey of decanoate;nickel(2+);2,2,2-trichloroacetate?
The InChIKey is YMUXTOSXZZKDQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20O2.C2HCl3O2.Ni/c1-2-3-4-5-6-7-8-9-10(11)12;3-2(4,5)1(6)7;/h2-9H2,1H3,(H,11,12);(H,6,7);/q;;+2/p-2.
What are the key properties of decanoate;nickel(2+);2,2,2-trichloroacetate?
decanoate;nickel(2+);2,2,2-trichloroacetate has a molecular weight of 392.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoate;nickel(2+);2,2,2-trichloroacetate is sourced from PubChem (CID 22002704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).