copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)

C22H40CuO4 — CID 53393500

IUPACcopper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
SMILESCC(C)(C)C(=O)/C=C(/O)C(C)(C)C.CC(C)(C)C(=O)/C=C(/O)C(C)(C)C.[Cu]
InChIInChI=1S/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/b2*8-7+;
InChIKeyPEMCLTTUCGSLGJ-ORWWTJHYSA-N
MW432.10 g/mol
LogP6.18
Rot. Bonds2

About copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)

copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one) (PubChem CID 53393500) has the molecular formula C22H40CuO4 and a molecular weight of 432.10 g/mol. Its IUPAC name is copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one).

Molecular Properties

Compound Namecopper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
PubChem CID53393500
Molecular FormulaC22H40CuO4
Molecular Weight432.10 g/mol
Exact Mass431.22
IUPAC Namecopper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
SMILESCC(C)(C)C(=O)/C=C(/O)C(C)(C)C.CC(C)(C)C(=O)/C=C(/O)C(C)(C)C.[Cu]
InChIInChI=1S/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/b2*8-7+;
InChIKeyPEMCLTTUCGSLGJ-ORWWTJHYSA-N
XLogP6.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.10
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)?
The IUPAC name of copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one) (CID 53393500) is copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one).
What is the SMILES notation for copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)?
The canonical SMILES for copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one) is CC(C)(C)C(=O)/C=C(/O)C(C)(C)C.CC(C)(C)C(=O)/C=C(/O)C(C)(C)C.[Cu].
What is the InChIKey of copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)?
The InChIKey is PEMCLTTUCGSLGJ-ORWWTJHYSA-N. The full InChI is InChI=1S/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/b2*8-7+;.
What are the key properties of copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)?
copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one) has a molecular weight of 432.10 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one) is sourced from PubChem (CID 53393500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).