copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)

C20H30CuO8 — CID 87243428

IUPACcopper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)
SMILESC=C(C)COC(C)C(C(C)=O)C(=O)[O-].C=C(C)COC(C)C(C(C)=O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H16O4.Cu/c2*1-6(2)5-14-8(4)9(7(3)11)10(12)13;/h2*8-9H,1,5H2,2-4H3,(H,12,13);/q;;+2/p-2
InChIKeyXVSWBZASCZXOGD-UHFFFAOYSA-L
MW462.00 g/mol
LogP-0.16
Rot. Bonds12

About copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)

copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate) (PubChem CID 87243428) has the molecular formula C20H30CuO8 and a molecular weight of 462.00 g/mol. Its IUPAC name is copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate).

Molecular Properties

Compound Namecopper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)
PubChem CID87243428
Molecular FormulaC20H30CuO8
Molecular Weight462.00 g/mol
Exact Mass461.12
IUPAC Namecopper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)
SMILESC=C(C)COC(C)C(C(C)=O)C(=O)[O-].C=C(C)COC(C)C(C(C)=O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H16O4.Cu/c2*1-6(2)5-14-8(4)9(7(3)11)10(12)13;/h2*8-9H,1,5H2,2-4H3,(H,12,13);/q;;+2/p-2
InChIKeyXVSWBZASCZXOGD-UHFFFAOYSA-L
XLogP-0.16
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)?
The IUPAC name of copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate) (CID 87243428) is copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate).
What is the SMILES notation for copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)?
The canonical SMILES for copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate) is C=C(C)COC(C)C(C(C)=O)C(=O)[O-].C=C(C)COC(C)C(C(C)=O)C(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)?
The InChIKey is XVSWBZASCZXOGD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16O4.Cu/c2*1-6(2)5-14-8(4)9(7(3)11)10(12)13;/h2*8-9H,1,5H2,2-4H3,(H,12,13);/q;;+2/p-2.
What are the key properties of copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)?
copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate) has a molecular weight of 462.00 g/mol, XLogP of -0.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate) is sourced from PubChem (CID 87243428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).