5-methylhex-3-en-2-one;palladium(2+);dichloride

C7H12Cl2OPd — CID 173341273

IUPAC5-methylhex-3-en-2-one;palladium(2+);dichloride
SMILESCC(=O)C=CC(C)C.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/C7H12O.2ClH.Pd/c1-6(2)4-5-7(3)8;;;/h4-6H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyASEJXRHRLMKQKS-UHFFFAOYSA-L
MW289.50 g/mol
LogP-4.21
Rot. Bonds2

About 5-methylhex-3-en-2-one;palladium(2+);dichloride

5-methylhex-3-en-2-one;palladium(2+);dichloride (PubChem CID 173341273) has the molecular formula C7H12Cl2OPd and a molecular weight of 289.50 g/mol. Its IUPAC name is 5-methylhex-3-en-2-one;palladium(2+);dichloride.

Molecular Properties

Compound Name5-methylhex-3-en-2-one;palladium(2+);dichloride
PubChem CID173341273
Molecular FormulaC7H12Cl2OPd
Molecular Weight289.50 g/mol
Exact Mass287.93
IUPAC Name5-methylhex-3-en-2-one;palladium(2+);dichloride
SMILESCC(=O)C=CC(C)C.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/C7H12O.2ClH.Pd/c1-6(2)4-5-7(3)8;;;/h4-6H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyASEJXRHRLMKQKS-UHFFFAOYSA-L
XLogP-4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.50
LogP ≤ 5-4.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-3-en-2-one;palladium(2+);dichloride?
The IUPAC name of 5-methylhex-3-en-2-one;palladium(2+);dichloride (CID 173341273) is 5-methylhex-3-en-2-one;palladium(2+);dichloride.
What is the SMILES notation for 5-methylhex-3-en-2-one;palladium(2+);dichloride?
The canonical SMILES for 5-methylhex-3-en-2-one;palladium(2+);dichloride is CC(=O)C=CC(C)C.[Cl-].[Cl-].[Pd+2].
What is the InChIKey of 5-methylhex-3-en-2-one;palladium(2+);dichloride?
The InChIKey is ASEJXRHRLMKQKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12O.2ClH.Pd/c1-6(2)4-5-7(3)8;;;/h4-6H,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of 5-methylhex-3-en-2-one;palladium(2+);dichloride?
5-methylhex-3-en-2-one;palladium(2+);dichloride has a molecular weight of 289.50 g/mol, XLogP of -4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-3-en-2-one;palladium(2+);dichloride is sourced from PubChem (CID 173341273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).