bis(3-ethyloctanoic acid);nickel

C20H40NiO4 — CID 176656697

IUPACbis(3-ethyloctanoic acid);nickel
SMILESCCCCCC(CC)CC(=O)O.CCCCCC(CC)CC(=O)O.[Ni]
InChIInChI=1S/2C10H20O2.Ni/c2*1-3-5-6-7-9(4-2)8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);
InChIKeyOAPGWONXJDIQGI-UHFFFAOYSA-N
MW403.23 g/mol
LogP6.13
Rot. Bonds14

About bis(3-ethyloctanoic acid);nickel

bis(3-ethyloctanoic acid);nickel (PubChem CID 176656697) has the molecular formula C20H40NiO4 and a molecular weight of 403.23 g/mol. Its IUPAC name is bis(3-ethyloctanoic acid);nickel.

Molecular Properties

Compound Namebis(3-ethyloctanoic acid);nickel
PubChem CID176656697
Molecular FormulaC20H40NiO4
Molecular Weight403.23 g/mol
Exact Mass402.23
IUPAC Namebis(3-ethyloctanoic acid);nickel
SMILESCCCCCC(CC)CC(=O)O.CCCCCC(CC)CC(=O)O.[Ni]
InChIInChI=1S/2C10H20O2.Ni/c2*1-3-5-6-7-9(4-2)8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);
InChIKeyOAPGWONXJDIQGI-UHFFFAOYSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctanoic acid;neodymium
CID 174650378
3-ethylhexadecanoic acid
CID 14298660
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylnonanoic acid;piperidine
CID 175583791
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyloctanoic acid);nickel?
The IUPAC name of bis(3-ethyloctanoic acid);nickel (CID 176656697) is bis(3-ethyloctanoic acid);nickel.
What is the SMILES notation for bis(3-ethyloctanoic acid);nickel?
The canonical SMILES for bis(3-ethyloctanoic acid);nickel is CCCCCC(CC)CC(=O)O.CCCCCC(CC)CC(=O)O.[Ni].
What is the InChIKey of bis(3-ethyloctanoic acid);nickel?
The InChIKey is OAPGWONXJDIQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2.Ni/c2*1-3-5-6-7-9(4-2)8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);.
What are the key properties of bis(3-ethyloctanoic acid);nickel?
bis(3-ethyloctanoic acid);nickel has a molecular weight of 403.23 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyloctanoic acid);nickel is sourced from PubChem (CID 176656697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).