copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)

C20H26CuO10 — CID 19041868

IUPACcopper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].C=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H14O5.Cu/c2*1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;/h2*8H,1,4-5H2,2-3H3,(H,12,13);/q;;+2/p-2
InChIKeyDCZLOXXNFOSOIJ-UHFFFAOYSA-L
MW489.96 g/mol
LogP-1.10
Rot. Bonds12

About copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)

copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate) (PubChem CID 19041868) has the molecular formula C20H26CuO10 and a molecular weight of 489.96 g/mol. Its IUPAC name is copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate).

Molecular Properties

Compound Namecopper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)
PubChem CID19041868
Molecular FormulaC20H26CuO10
Molecular Weight489.96 g/mol
Exact Mass489.08
IUPAC Namecopper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].C=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H14O5.Cu/c2*1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;/h2*8H,1,4-5H2,2-3H3,(H,12,13);/q;;+2/p-2
InChIKeyDCZLOXXNFOSOIJ-UHFFFAOYSA-L
XLogP-1.10
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
CID 19041869
(2-Ethyl-3-oxobutyl) 2-methylprop-2-enoate
CID 20778541
2-[2-(2-Methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-2-olate);titanium(4+)
CID 21966835
2-[2-(2-Methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)
CID 22447813
2-[2-(2-Methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-2-olate);zirconium(4+)
CID 22726338
Copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)
CID 57366225
2-(2-Methylprop-2-enoyloxy)ethyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
CID 87105415
Copper bis(2-acetyl-3-(2-methylprop-2-enoxy)butanoate)
CID 87243428
2-[2-(2-Methylprop-2-enoxy)ethyl]-3-oxobutanoic acid
CID 87245937
(3-Acetyl-4-oxopentyl) 2-methylprop-2-enoate
CID 87625418
Ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate
CID 89116226
Ethyl 2-[2-(2-methylbutan-2-yloxy)ethyl]-3-(2-methylprop-2-enoyloxy)butanoate
CID 89639096

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)?
The IUPAC name of copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate) (CID 19041868) is copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate).
What is the SMILES notation for copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)?
The canonical SMILES for copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate) is C=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].C=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)?
The InChIKey is DCZLOXXNFOSOIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O5.Cu/c2*1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;/h2*8H,1,4-5H2,2-3H3,(H,12,13);/q;;+2/p-2.
What are the key properties of copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate)?
copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate) has a molecular weight of 489.96 g/mol, XLogP of -1.10, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate) is sourced from PubChem (CID 19041868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).