3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

C13H18NiO2 — CID 159581098

IUPAC3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1c(C)cc([O-])c([O-])c1C.[Ni+2]
InChIInChI=1S/C13H20O2.Ni/c1-4-5-6-7-11-9(2)8-12(14)13(15)10(11)3;/h8,14-15H,4-7H2,1-3H3;/q;+2/p-2
InChIKeyMJAIQJOYZFCPLK-UHFFFAOYSA-L
MW264.98 g/mol
LogP2.18
Rot. Bonds4

About 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 159581098) has the molecular formula C13H18NiO2 and a molecular weight of 264.98 g/mol. Its IUPAC name is 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
PubChem CID159581098
Molecular FormulaC13H18NiO2
Molecular Weight264.98 g/mol
Exact Mass264.07
IUPAC Name3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1c(C)cc([O-])c([O-])c1C.[Ni+2]
InChIInChI=1S/C13H20O2.Ni/c1-4-5-6-7-11-9(2)8-12(14)13(15)10(11)3;/h8,14-15H,4-7H2,1-3H3;/q;+2/p-2
InChIKeyMJAIQJOYZFCPLK-UHFFFAOYSA-L
XLogP2.18
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.98
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)
CID 159198003
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
CID 162147422
4-butyl-5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 160654399
2-decyl-3,4,5-trimethylphenol
CID 151136943
3-ethyl-4-methyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 157209919
2,4-dimethyl-3-pentylaniline
CID 68571869
3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 159596904
2-butyl-1,3,5-trimethylbenzene
CID 527298
1,3,4-tributyl-2,5-dimethylbenzene
CID 150402952

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (CID 159581098) is 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is CCCCCc1c(C)cc([O-])c([O-])c1C.[Ni+2].
What is the InChIKey of 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is MJAIQJOYZFCPLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20O2.Ni/c1-4-5-6-7-11-9(2)8-12(14)13(15)10(11)3;/h8,14-15H,4-7H2,1-3H3;/q;+2/p-2.
What are the key properties of 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 264.98 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 159581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).