bis(3-oxohexanoic acid);zinc

C12H20O6Zn — CID 138393153

IUPACbis(3-oxohexanoic acid);zinc
SMILESCCCC(=O)CC(=O)O.CCCC(=O)CC(=O)O.[Zn]
InChIInChI=1S/2C6H10O3.Zn/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);
InChIKeyOFYGVECNHANZIH-UHFFFAOYSA-N
MW325.68 g/mol
LogP1.66
Rot. Bonds8

About bis(3-oxohexanoic acid);zinc

bis(3-oxohexanoic acid);zinc (PubChem CID 138393153) has the molecular formula C12H20O6Zn and a molecular weight of 325.68 g/mol. Its IUPAC name is bis(3-oxohexanoic acid);zinc.

Molecular Properties

Compound Namebis(3-oxohexanoic acid);zinc
PubChem CID138393153
Molecular FormulaC12H20O6Zn
Molecular Weight325.68 g/mol
Exact Mass324.06
IUPAC Namebis(3-oxohexanoic acid);zinc
SMILESCCCC(=O)CC(=O)O.CCCC(=O)CC(=O)O.[Zn]
InChIInChI=1S/2C6H10O3.Zn/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);
InChIKeyOFYGVECNHANZIH-UHFFFAOYSA-N
XLogP1.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.68
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis(3-oxohexanoic acid);zinc?
The IUPAC name of bis(3-oxohexanoic acid);zinc (CID 138393153) is bis(3-oxohexanoic acid);zinc.
What is the SMILES notation for bis(3-oxohexanoic acid);zinc?
The canonical SMILES for bis(3-oxohexanoic acid);zinc is CCCC(=O)CC(=O)O.CCCC(=O)CC(=O)O.[Zn].
What is the InChIKey of bis(3-oxohexanoic acid);zinc?
The InChIKey is OFYGVECNHANZIH-UHFFFAOYSA-N. 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);.
What are the key properties of bis(3-oxohexanoic acid);zinc?
bis(3-oxohexanoic acid);zinc has a molecular weight of 325.68 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoic acid);zinc is sourced from PubChem (CID 138393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).