3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

C15H22NiO2 — CID 159596904

IUPAC3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CC)c([O-])c([O-])c1CC.[Ni+2]
InChIInChI=1S/C15H24O2.Ni/c1-4-7-8-9-12-10-11(5-2)14(16)15(17)13(12)6-3;/h10,16-17H,4-9H2,1-3H3;/q;+2/p-2
InChIKeyMKYUECZGUNYXAZ-UHFFFAOYSA-L
MW293.03 g/mol
LogP2.69
Rot. Bonds6

About 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 159596904) has the molecular formula C15H22NiO2 and a molecular weight of 293.03 g/mol. Its IUPAC name is 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
PubChem CID159596904
Molecular FormulaC15H22NiO2
Molecular Weight293.03 g/mol
Exact Mass292.10
IUPAC Name3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CC)c([O-])c([O-])c1CC.[Ni+2]
InChIInChI=1S/C15H24O2.Ni/c1-4-7-8-9-12-10-11(5-2)14(16)15(17)13(12)6-3;/h10,16-17H,4-9H2,1-3H3;/q;+2/p-2
InChIKeyMKYUECZGUNYXAZ-UHFFFAOYSA-L
XLogP2.69
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.03
LogP ≤ 52.69
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-butyl-4,6-dipentylbenzene-1,2-diolate;nickel(2+)
CID 159198003
4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
CID 162147422
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
1-ethyl-2-henicosylbenzene
CID 141174443
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870
calcium 3-hexyl-2-[(2-hexyl-6-oxidophenyl)methyl]phenolate
CID 101275831
4-butyl-5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 160654399
2,3-dioctylbenzaldehyde
CID 175319778
5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 162206281

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (CID 159596904) is 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is CCCCCc1cc(CC)c([O-])c([O-])c1CC.[Ni+2].
What is the InChIKey of 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is MKYUECZGUNYXAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O2.Ni/c1-4-7-8-9-12-10-11(5-2)14(16)15(17)13(12)6-3;/h10,16-17H,4-9H2,1-3H3;/q;+2/p-2.
What are the key properties of 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 293.03 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 159596904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).