methanolate;nickel(3+);4-octylphenol

C17H31NiO4 — CID 159960852

IUPACmethanolate;nickel(3+);4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1.C[O-].C[O-].C[O-].[Ni+3]
InChIInChI=1S/C14H22O.3CH3O.Ni/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3*1-2;/h9-12,15H,2-8H2,1H3;3*1H3;/q;3*-1;+3
InChIKeyFYZMBZLWLDPTBR-UHFFFAOYSA-N
MW358.12 g/mol
LogP1.22
Rot. Bonds7

About methanolate;nickel(3+);4-octylphenol

methanolate;nickel(3+);4-octylphenol (PubChem CID 159960852) has the molecular formula C17H31NiO4 and a molecular weight of 358.12 g/mol. Its IUPAC name is methanolate;nickel(3+);4-octylphenol.

Molecular Properties

Compound Namemethanolate;nickel(3+);4-octylphenol
PubChem CID159960852
Molecular FormulaC17H31NiO4
Molecular Weight358.12 g/mol
Exact Mass357.16
IUPAC Namemethanolate;nickel(3+);4-octylphenol
SMILESCCCCCCCCc1ccc(O)cc1.C[O-].C[O-].C[O-].[Ni+3]
InChIInChI=1S/C14H22O.3CH3O.Ni/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3*1-2;/h9-12,15H,2-8H2,1H3;3*1H3;/q;3*-1;+3
InChIKeyFYZMBZLWLDPTBR-UHFFFAOYSA-N
XLogP1.22
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
tris(4-nonylphenol);phosphoric acid
CID 71361187
2-(2-hydroxyethoxy)ethanol;4-octylphenol
CID 158887559
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
4-(4-hexylanilino)phenol
CID 101298409

Frequently Asked Questions

What is the IUPAC name of methanolate;nickel(3+);4-octylphenol?
The IUPAC name of methanolate;nickel(3+);4-octylphenol (CID 159960852) is methanolate;nickel(3+);4-octylphenol.
What is the SMILES notation for methanolate;nickel(3+);4-octylphenol?
The canonical SMILES for methanolate;nickel(3+);4-octylphenol is CCCCCCCCc1ccc(O)cc1.C[O-].C[O-].C[O-].[Ni+3].
What is the InChIKey of methanolate;nickel(3+);4-octylphenol?
The InChIKey is FYZMBZLWLDPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.3CH3O.Ni/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;3*1-2;/h9-12,15H,2-8H2,1H3;3*1H3;/q;3*-1;+3.
What are the key properties of methanolate;nickel(3+);4-octylphenol?
methanolate;nickel(3+);4-octylphenol has a molecular weight of 358.12 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;nickel(3+);4-octylphenol is sourced from PubChem (CID 159960852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).