bis(2,2-diethylhexanoate);nickel(2+)

C20H38NiO4 — CID 175572173

IUPACbis(2,2-diethylhexanoate);nickel(2+)
SMILESCCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ni+2]
InChIInChI=1S/2C10H20O2.Ni/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyCZBFVHIZXKXUDW-UHFFFAOYSA-L
MW401.21 g/mol
LogP3.46
Rot. Bonds12

About bis(2,2-diethylhexanoate);nickel(2+)

bis(2,2-diethylhexanoate);nickel(2+) (PubChem CID 175572173) has the molecular formula C20H38NiO4 and a molecular weight of 401.21 g/mol. Its IUPAC name is bis(2,2-diethylhexanoate);nickel(2+).

Molecular Properties

Compound Namebis(2,2-diethylhexanoate);nickel(2+)
PubChem CID175572173
Molecular FormulaC20H38NiO4
Molecular Weight401.21 g/mol
Exact Mass400.21
IUPAC Namebis(2,2-diethylhexanoate);nickel(2+)
SMILESCCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ni+2]
InChIInChI=1S/2C10H20O2.Ni/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyCZBFVHIZXKXUDW-UHFFFAOYSA-L
XLogP3.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

calcium bis(2,2-diethylhexanoate)
CID 88636538
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
2,2-diethylhexanoic acid;nickel
CID 174321081
CID 87969329
CID 87969329
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-dichlorohexanoate
CID 7157015
CID 89130473
CID 89130473
2,2-diethyltridecanoic acid
CID 138578067

Frequently Asked Questions

What is the IUPAC name of bis(2,2-diethylhexanoate);nickel(2+)?
The IUPAC name of bis(2,2-diethylhexanoate);nickel(2+) (CID 175572173) is bis(2,2-diethylhexanoate);nickel(2+).
What is the SMILES notation for bis(2,2-diethylhexanoate);nickel(2+)?
The canonical SMILES for bis(2,2-diethylhexanoate);nickel(2+) is CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ni+2].
What is the InChIKey of bis(2,2-diethylhexanoate);nickel(2+)?
The InChIKey is CZBFVHIZXKXUDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2.Ni/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2.
What are the key properties of bis(2,2-diethylhexanoate);nickel(2+)?
bis(2,2-diethylhexanoate);nickel(2+) has a molecular weight of 401.21 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-diethylhexanoate);nickel(2+) is sourced from PubChem (CID 175572173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).