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

C14H20NiO2 — CID 162147422

IUPAC4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CC)c(C)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C14H22O2.Ni/c1-4-6-7-8-12-9-11(5-2)10(3)13(15)14(12)16;/h9,15-16H,4-8H2,1-3H3;/q;+2/p-2
InChIKeyZKTBDPLRPBUAPQ-UHFFFAOYSA-L
MW279.00 g/mol
LogP2.43
Rot. Bonds5

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

4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 162147422) has the molecular formula C14H20NiO2 and a molecular weight of 279.00 g/mol. Its IUPAC name is 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
PubChem CID162147422
Molecular FormulaC14H20NiO2
Molecular Weight279.00 g/mol
Exact Mass278.08
IUPAC Name4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCc1cc(CC)c(C)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C14H22O2.Ni/c1-4-6-7-8-12-9-11(5-2)10(3)13(15)14(12)16;/h9,15-16H,4-8H2,1-3H3;/q;+2/p-2
InChIKeyZKTBDPLRPBUAPQ-UHFFFAOYSA-L
XLogP2.43
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.00
LogP ≤ 52.43
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
3,6-diethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 159596904
3,5-dimethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 159581098
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1-butyl-5-ethyl-2,4-dimethylbenzene
CID 155667588
1-ethyl-2-henicosylbenzene
CID 141174443
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
4-butyl-5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 160654399
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
calcium 2-nonyl-6-[(3-nonyl-2-oxidophenyl)methyl]phenolate
CID 101275854
calcium 2-[(2-oxido-3-tridecylphenyl)methyl]-6-tridecylphenolate
CID 101275881

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+) (CID 162147422) is 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+) is CCCCCc1cc(CC)c(C)c([O-])c1[O-].[Ni+2].
What is the InChIKey of 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is ZKTBDPLRPBUAPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H22O2.Ni/c1-4-6-7-8-12-9-11(5-2)10(3)13(15)14(12)16;/h9,15-16H,4-8H2,1-3H3;/q;+2/p-2.
What are the key properties of 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)?
4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 279.00 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 162147422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).