5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium

C11H20O3Zr — CID 174907853

IUPAC5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
SMILESCC(=O)CC(=O)C(C)(C)C.CC(C)=O.[Zr]
InChIInChI=1S/C8H14O2.C3H6O.Zr/c1-6(9)5-7(10)8(2,3)4;1-3(2)4;/h5H2,1-4H3;1-2H3;
InChIKeyXUIYNTIRWVXBIU-UHFFFAOYSA-N
MW291.50 g/mol
LogP2.17
Rot. Bonds2

About 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium

5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium (PubChem CID 174907853) has the molecular formula C11H20O3Zr and a molecular weight of 291.50 g/mol. Its IUPAC name is 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium.

Molecular Properties

Compound Name5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
PubChem CID174907853
Molecular FormulaC11H20O3Zr
Molecular Weight291.50 g/mol
Exact Mass290.05
IUPAC Name5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
SMILESCC(=O)CC(=O)C(C)(C)C.CC(C)=O.[Zr]
InChIInChI=1S/C8H14O2.C3H6O.Zr/c1-6(9)5-7(10)8(2,3)4;1-3(2)4;/h5H2,1-4H3;1-2H3;
InChIKeyXUIYNTIRWVXBIU-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-6-tritiohexane-2,4-dione
CID 59094694
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione
CID 158903230
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane
CID 161001540
6-fluoro-5,5-dimethylhexane-2,4-dione
CID 151716617
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium?
The IUPAC name of 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium (CID 174907853) is 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium.
What is the SMILES notation for 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium?
The canonical SMILES for 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium is CC(=O)CC(=O)C(C)(C)C.CC(C)=O.[Zr].
What is the InChIKey of 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium?
The InChIKey is XUIYNTIRWVXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C3H6O.Zr/c1-6(9)5-7(10)8(2,3)4;1-3(2)4;/h5H2,1-4H3;1-2H3;.
What are the key properties of 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium?
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium has a molecular weight of 291.50 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium is sourced from PubChem (CID 174907853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).