copper bis(3-oxohexanoate)

C12H18CuO6 — CID 18320948

IUPACcopper bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Cu+2]
InChIInChI=1S/2C6H10O3.Cu/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyJTQMCBCNIIJJMF-UHFFFAOYSA-L
MW321.82 g/mol
LogP-1.01
Rot. Bonds8

About copper bis(3-oxohexanoate)

copper bis(3-oxohexanoate) (PubChem CID 18320948) has the molecular formula C12H18CuO6 and a molecular weight of 321.82 g/mol. Its IUPAC name is copper bis(3-oxohexanoate).

Molecular Properties

Compound Namecopper bis(3-oxohexanoate)
PubChem CID18320948
Molecular FormulaC12H18CuO6
Molecular Weight321.82 g/mol
Exact Mass321.04
IUPAC Namecopper bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Cu+2]
InChIInChI=1S/2C6H10O3.Cu/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyJTQMCBCNIIJJMF-UHFFFAOYSA-L
XLogP-1.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper bis(3-oxohexanoate)?
The IUPAC name of copper bis(3-oxohexanoate) (CID 18320948) is copper bis(3-oxohexanoate).
What is the SMILES notation for copper bis(3-oxohexanoate)?
The canonical SMILES for copper bis(3-oxohexanoate) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(3-oxohexanoate)?
The InChIKey is JTQMCBCNIIJJMF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.Cu/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of copper bis(3-oxohexanoate)?
copper bis(3-oxohexanoate) has a molecular weight of 321.82 g/mol, XLogP of -1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(3-oxohexanoate) is sourced from PubChem (CID 18320948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).