bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)

C22H38O4Zr — CID 175034885

IUPACbis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Zr+2]
InChIInChI=1S/2C11H19O2.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1,7H2,2-6H3;/q2*-1;+2
InChIKeyCNZFIQNXHBLPHC-UHFFFAOYSA-N
MW457.77 g/mol
LogP4.84
Rot. Bonds6

About bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)

bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+) (PubChem CID 175034885) has the molecular formula C22H38O4Zr and a molecular weight of 457.77 g/mol. Its IUPAC name is bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+).

Molecular Properties

Compound Namebis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
PubChem CID175034885
Molecular FormulaC22H38O4Zr
Molecular Weight457.77 g/mol
Exact Mass456.18
IUPAC Namebis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Zr+2]
InChIInChI=1S/2C11H19O2.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1,7H2,2-6H3;/q2*-1;+2
InChIKeyCNZFIQNXHBLPHC-UHFFFAOYSA-N
XLogP4.84
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 54.84
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'}

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Related Compounds

tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
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
zinc bis(5,5-dimethylhexane-2,4-dione)
CID 134608015
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258
hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199

Frequently Asked Questions

What is the IUPAC name of bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)?
The IUPAC name of bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+) (CID 175034885) is bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+).
What is the SMILES notation for bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)?
The canonical SMILES for bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+) is [CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Zr+2].
What is the InChIKey of bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)?
The InChIKey is CNZFIQNXHBLPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19O2.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1,7H2,2-6H3;/q2*-1;+2.
What are the key properties of bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)?
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+) has a molecular weight of 457.77 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+) is sourced from PubChem (CID 175034885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).