cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate

C13H22Cl2O4Pd — CID 157214045

IUPACcyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate
SMILESC.Cl[Pd]Cl.O.O=C1C=CCCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C6H8O2.C6H8O.CH4.2ClH.H2O.Pd/c7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;;;;;/h1-4H2;2,4H,1,3,5H2;1H4;2*1H;1H2;/q;;;;;;+2/p-2
InChIKeyKVLKQKRWUBYJJD-UHFFFAOYSA-L
MW419.64 g/mol
LogP3.18
Rot. Bonds

About cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate

cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate (PubChem CID 157214045) has the molecular formula C13H22Cl2O4Pd and a molecular weight of 419.64 g/mol. Its IUPAC name is cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate.

Molecular Properties

Compound Namecyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate
PubChem CID157214045
Molecular FormulaC13H22Cl2O4Pd
Molecular Weight419.64 g/mol
Exact Mass417.99
IUPAC Namecyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate
SMILESC.Cl[Pd]Cl.O.O=C1C=CCCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C6H8O2.C6H8O.CH4.2ClH.H2O.Pd/c7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;;;;;/h1-4H2;2,4H,1,3,5H2;1H4;2*1H;1H2;/q;;;;;;+2/p-2
InChIKeyKVLKQKRWUBYJJD-UHFFFAOYSA-L
XLogP3.18
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate?
The IUPAC name of cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate (CID 157214045) is cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate.
What is the SMILES notation for cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate?
The canonical SMILES for cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate is C.Cl[Pd]Cl.O.O=C1C=CCCC1.O=C1CCCC(=O)C1.
What is the InChIKey of cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate?
The InChIKey is KVLKQKRWUBYJJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O2.C6H8O.CH4.2ClH.H2O.Pd/c7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;;;;;/h1-4H2;2,4H,1,3,5H2;1H4;2*1H;1H2;/q;;;;;;+2/p-2.
What are the key properties of cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate?
cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate has a molecular weight of 419.64 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dione;cyclohex-2-en-1-one;dichloropalladium;methane;hydrate is sourced from PubChem (CID 157214045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).