copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one

C10H15CuNO3+2 — CID 54720816

IUPACcopper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)=C1O.[Cu+2]
InChIInChI=1S/C10H15NO3.Cu/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+2
InChIKeyDBSDTDXIMZIOAC-UHFFFAOYSA-N
MW260.78 g/mol
LogP0.93
Rot. Bonds3

About copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one

copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 54720816) has the molecular formula C10H15CuNO3+2 and a molecular weight of 260.78 g/mol. Its IUPAC name is copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Namecopper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID54720816
Molecular FormulaC10H15CuNO3+2
Molecular Weight260.78 g/mol
Exact Mass260.03
IUPAC Namecopper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)=C1O.[Cu+2]
InChIInChI=1S/C10H15NO3.Cu/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+2
InChIKeyDBSDTDXIMZIOAC-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one (CID 54720816) is copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one is CCC(C)C1NC(=O)C(C(C)=O)=C1O.[Cu+2].
What is the InChIKey of copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is DBSDTDXIMZIOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.Cu/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+2.
What are the key properties of copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 260.78 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54720816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).