copper 5-methylhexane-2,4-dione

C7H12CuO2+2 — CID 54598918

IUPACcopper 5-methylhexane-2,4-dione
SMILESCC(=O)CC(=O)C(C)C.[Cu+2]
InChIInChI=1S/C7H12O2.Cu/c1-5(2)7(9)4-6(3)8;/h5H,4H2,1-3H3;/q;+2
InChIKeyIBOTVZJGEPSHLI-UHFFFAOYSA-N
MW191.72 g/mol
LogP1.19
Rot. Bonds3

About copper 5-methylhexane-2,4-dione

copper 5-methylhexane-2,4-dione (PubChem CID 54598918) has the molecular formula C7H12CuO2+2 and a molecular weight of 191.72 g/mol. Its IUPAC name is copper 5-methylhexane-2,4-dione.

Molecular Properties

Compound Namecopper 5-methylhexane-2,4-dione
PubChem CID54598918
Molecular FormulaC7H12CuO2+2
Molecular Weight191.72 g/mol
Exact Mass191.01
IUPAC Namecopper 5-methylhexane-2,4-dione
SMILESCC(=O)CC(=O)C(C)C.[Cu+2]
InChIInChI=1S/C7H12O2.Cu/c1-5(2)7(9)4-6(3)8;/h5H,4H2,1-3H3;/q;+2
InChIKeyIBOTVZJGEPSHLI-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.72
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
5,6-dihydroxyheptane-2,4-dione
CID 156702092
(5S)-5-methylheptane-2,4-dione
CID 59270261
6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
N-acetyl-4-methyl-3-oxopentanamide
CID 12820668
Lithium pentane-2,4-dione
CID 86735745
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
3-oxobutanoic acid
CID 96

Frequently Asked Questions

What is the IUPAC name of copper 5-methylhexane-2,4-dione?
The IUPAC name of copper 5-methylhexane-2,4-dione (CID 54598918) is copper 5-methylhexane-2,4-dione.
What is the SMILES notation for copper 5-methylhexane-2,4-dione?
The canonical SMILES for copper 5-methylhexane-2,4-dione is CC(=O)CC(=O)C(C)C.[Cu+2].
What is the InChIKey of copper 5-methylhexane-2,4-dione?
The InChIKey is IBOTVZJGEPSHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.Cu/c1-5(2)7(9)4-6(3)8;/h5H,4H2,1-3H3;/q;+2.
What are the key properties of copper 5-methylhexane-2,4-dione?
copper 5-methylhexane-2,4-dione has a molecular weight of 191.72 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5-methylhexane-2,4-dione is sourced from PubChem (CID 54598918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).