bis(6-methylheptanoate);nickel(2+);triethylalumane

C22H45AlNiO4 — CID 175103404

IUPACbis(6-methylheptanoate);nickel(2+);triethylalumane
SMILESCC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC[Al](CC)CC.[Ni+2]
InChIInChI=1S/2C8H16O2.3C2H5.Al.Ni/c2*1-7(2)5-3-4-6-8(9)10;3*1-2;;/h2*7H,3-6H2,1-2H3,(H,9,10);3*1H2,2H3;;/q;;;;;;+2/p-2
InChIKeyPADLOFPJPGSPAA-UHFFFAOYSA-L
MW459.27 g/mol
LogP4.44
Rot. Bonds13

About bis(6-methylheptanoate);nickel(2+);triethylalumane

bis(6-methylheptanoate);nickel(2+);triethylalumane (PubChem CID 175103404) has the molecular formula C22H45AlNiO4 and a molecular weight of 459.27 g/mol. Its IUPAC name is bis(6-methylheptanoate);nickel(2+);triethylalumane.

Molecular Properties

Compound Namebis(6-methylheptanoate);nickel(2+);triethylalumane
PubChem CID175103404
Molecular FormulaC22H45AlNiO4
Molecular Weight459.27 g/mol
Exact Mass458.25
IUPAC Namebis(6-methylheptanoate);nickel(2+);triethylalumane
SMILESCC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC[Al](CC)CC.[Ni+2]
InChIInChI=1S/2C8H16O2.3C2H5.Al.Ni/c2*1-7(2)5-3-4-6-8(9)10;3*1-2;;/h2*7H,3-6H2,1-2H3,(H,9,10);3*1H2,2H3;;/q;;;;;;+2/p-2
InChIKeyPADLOFPJPGSPAA-UHFFFAOYSA-L
XLogP4.44
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

mercury(1+);6-methylheptanoate
CID 175025687
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
sodium 5-methylhexanoate
CID 58914873
hexylazanium;16-methylheptadecanoate
CID 154824431
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
CID 86734985

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptanoate);nickel(2+);triethylalumane?
The IUPAC name of bis(6-methylheptanoate);nickel(2+);triethylalumane (CID 175103404) is bis(6-methylheptanoate);nickel(2+);triethylalumane.
What is the SMILES notation for bis(6-methylheptanoate);nickel(2+);triethylalumane?
The canonical SMILES for bis(6-methylheptanoate);nickel(2+);triethylalumane is CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC[Al](CC)CC.[Ni+2].
What is the InChIKey of bis(6-methylheptanoate);nickel(2+);triethylalumane?
The InChIKey is PADLOFPJPGSPAA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H16O2.3C2H5.Al.Ni/c2*1-7(2)5-3-4-6-8(9)10;3*1-2;;/h2*7H,3-6H2,1-2H3,(H,9,10);3*1H2,2H3;;/q;;;;;;+2/p-2.
What are the key properties of bis(6-methylheptanoate);nickel(2+);triethylalumane?
bis(6-methylheptanoate);nickel(2+);triethylalumane has a molecular weight of 459.27 g/mol, XLogP of 4.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptanoate);nickel(2+);triethylalumane is sourced from PubChem (CID 175103404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).