3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)

C20H32NiO2 — CID 159198003

IUPAC3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CCCCC)c(CCCC)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C20H34O2.Ni/c1-4-7-10-12-16-15-17(13-11-8-5-2)19(21)20(22)18(16)14-9-6-3;/h15,21-22H,4-14H2,1-3H3;/q;+2/p-2
InChIKeyKOXJLLPWQAHMIY-UHFFFAOYSA-L
MW363.17 g/mol
LogP4.64
Rot. Bonds11

About 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)

3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 159198003) has the molecular formula C20H32NiO2 and a molecular weight of 363.17 g/mol. Its IUPAC name is 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)
PubChem CID159198003
Molecular FormulaC20H32NiO2
Molecular Weight363.17 g/mol
Exact Mass362.18
IUPAC Name3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CCCCC)c(CCCC)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C20H34O2.Ni/c1-4-7-10-12-16-15-17(13-11-8-5-2)19(21)20(22)18(16)14-9-6-3;/h15,21-22H,4-14H2,1-3H3;/q;+2/p-2
InChIKeyKOXJLLPWQAHMIY-UHFFFAOYSA-L
XLogP4.64
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 54.64
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

3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 159596904
4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
CID 162147422
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 159581098
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+) (CID 159198003) is 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+) is CCCCCc1cc(CCCCC)c(CCCC)c([O-])c1[O-].[Ni+2].
What is the InChIKey of 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is KOXJLLPWQAHMIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34O2.Ni/c1-4-7-10-12-16-15-17(13-11-8-5-2)19(21)20(22)18(16)14-9-6-3;/h15,21-22H,4-14H2,1-3H3;/q;+2/p-2.
What are the key properties of 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)?
3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 363.17 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 159198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).