zinc bis(3-oxohexanoate)

C12H18O6Zn — CID 19804817

IUPACzinc bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C6H10O3.Zn/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyNFTMJVYAFMEYLC-UHFFFAOYSA-L
MW323.66 g/mol
LogP-1.01
Rot. Bonds8

About zinc bis(3-oxohexanoate)

zinc bis(3-oxohexanoate) (PubChem CID 19804817) has the molecular formula C12H18O6Zn and a molecular weight of 323.66 g/mol. Its IUPAC name is zinc bis(3-oxohexanoate).

Molecular Properties

Compound Namezinc bis(3-oxohexanoate)
PubChem CID19804817
Molecular FormulaC12H18O6Zn
Molecular Weight323.66 g/mol
Exact Mass322.04
IUPAC Namezinc bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C6H10O3.Zn/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyNFTMJVYAFMEYLC-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 ≤ 500323.66
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(3-oxohexanoate)?
The IUPAC name of zinc bis(3-oxohexanoate) (CID 19804817) is zinc bis(3-oxohexanoate).
What is the SMILES notation for zinc bis(3-oxohexanoate)?
The canonical SMILES for zinc bis(3-oxohexanoate) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(3-oxohexanoate)?
The InChIKey is NFTMJVYAFMEYLC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.Zn/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 zinc bis(3-oxohexanoate)?
zinc bis(3-oxohexanoate) has a molecular weight of 323.66 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 zinc bis(3-oxohexanoate) is sourced from PubChem (CID 19804817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).