nickel;octan-2-one

C8H16NiO — CID 174810035

IUPACnickel;octan-2-one
SMILESCCCCCCC(C)=O.[Ni]
InChIInChI=1S/C8H16O.Ni/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;
InChIKeySJWQJNVCJZIVJN-UHFFFAOYSA-N
MW186.91 g/mol
LogP2.54
Rot. Bonds5

About nickel;octan-2-one

nickel;octan-2-one (PubChem CID 174810035) has the molecular formula C8H16NiO and a molecular weight of 186.91 g/mol. Its IUPAC name is nickel;octan-2-one.

Molecular Properties

Compound Namenickel;octan-2-one
PubChem CID174810035
Molecular FormulaC8H16NiO
Molecular Weight186.91 g/mol
Exact Mass186.06
IUPAC Namenickel;octan-2-one
SMILESCCCCCCC(C)=O.[Ni]
InChIInChI=1S/C8H16O.Ni/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;
InChIKeySJWQJNVCJZIVJN-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.91
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 158579665
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CID 174910160
methane;octan-2-one
CID 159061487
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sodium;ethane;heptadecan-2-one
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molybdenum;octan-2-one;hydrate
CID 174900945

Frequently Asked Questions

What is the IUPAC name of nickel;octan-2-one?
The IUPAC name of nickel;octan-2-one (CID 174810035) is nickel;octan-2-one.
What is the SMILES notation for nickel;octan-2-one?
The canonical SMILES for nickel;octan-2-one is CCCCCCC(C)=O.[Ni].
What is the InChIKey of nickel;octan-2-one?
The InChIKey is SJWQJNVCJZIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.Ni/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;.
What are the key properties of nickel;octan-2-one?
nickel;octan-2-one has a molecular weight of 186.91 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;octan-2-one is sourced from PubChem (CID 174810035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).