zinc bis(5,5-dimethylhexane-2,4-dione)

C16H26O4Zn — CID 134608015

IUPACzinc bis(5,5-dimethylhexane-2,4-dione)
SMILES[CH2-]C(=O)CC(=O)C(C)(C)C.[CH2-]C(=O)CC(=O)C(C)(C)C.[Zn+2]
InChIInChI=1S/2C8H13O2.Zn/c2*1-6(9)5-7(10)8(2,3)4;/h2*1,5H2,2-4H3;/q2*-1;+2
InChIKeyGEPRKEAEILLFPX-UHFFFAOYSA-N
MW347.77 g/mol
LogP2.79
Rot. Bonds4

About zinc bis(5,5-dimethylhexane-2,4-dione)

zinc bis(5,5-dimethylhexane-2,4-dione) (PubChem CID 134608015) has the molecular formula C16H26O4Zn and a molecular weight of 347.77 g/mol. Its IUPAC name is zinc bis(5,5-dimethylhexane-2,4-dione).

Molecular Properties

Compound Namezinc bis(5,5-dimethylhexane-2,4-dione)
PubChem CID134608015
Molecular FormulaC16H26O4Zn
Molecular Weight347.77 g/mol
Exact Mass346.11
IUPAC Namezinc bis(5,5-dimethylhexane-2,4-dione)
SMILES[CH2-]C(=O)CC(=O)C(C)(C)C.[CH2-]C(=O)CC(=O)C(C)(C)C.[Zn+2]
InChIInChI=1S/2C8H13O2.Zn/c2*1-6(9)5-7(10)8(2,3)4;/h2*1,5H2,2-4H3;/q2*-1;+2
InChIKeyGEPRKEAEILLFPX-UHFFFAOYSA-N
XLogP2.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069
tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
CID 175507509

Frequently Asked Questions

What is the IUPAC name of zinc bis(5,5-dimethylhexane-2,4-dione)?
The IUPAC name of zinc bis(5,5-dimethylhexane-2,4-dione) (CID 134608015) is zinc bis(5,5-dimethylhexane-2,4-dione).
What is the SMILES notation for zinc bis(5,5-dimethylhexane-2,4-dione)?
The canonical SMILES for zinc bis(5,5-dimethylhexane-2,4-dione) is [CH2-]C(=O)CC(=O)C(C)(C)C.[CH2-]C(=O)CC(=O)C(C)(C)C.[Zn+2].
What is the InChIKey of zinc bis(5,5-dimethylhexane-2,4-dione)?
The InChIKey is GEPRKEAEILLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13O2.Zn/c2*1-6(9)5-7(10)8(2,3)4;/h2*1,5H2,2-4H3;/q2*-1;+2.
What are the key properties of zinc bis(5,5-dimethylhexane-2,4-dione)?
zinc bis(5,5-dimethylhexane-2,4-dione) has a molecular weight of 347.77 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(5,5-dimethylhexane-2,4-dione) is sourced from PubChem (CID 134608015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).