copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)

C12H18CuO6 — CID 171703399

IUPACcopper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
SMILESCCOC(=O)/C=C(\C)[O-].CCOC(=O)/C=C(\C)[O-].[Cu+2]
InChIInChI=1S/2C6H10O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4+;
InChIKeyZIOMCXDUWKRZJH-WDTNTSJCSA-L
MW321.82 g/mol
LogP-0.38
Rot. Bonds4

About copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)

copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate) (PubChem CID 171703399) has the molecular formula C12H18CuO6 and a molecular weight of 321.82 g/mol. Its IUPAC name is copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate).

Molecular Properties

Compound Namecopper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
PubChem CID171703399
Molecular FormulaC12H18CuO6
Molecular Weight321.82 g/mol
Exact Mass321.04
IUPAC Namecopper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
SMILESCCOC(=O)/C=C(\C)[O-].CCOC(=O)/C=C(\C)[O-].[Cu+2]
InChIInChI=1S/2C6H10O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4+;
InChIKeyZIOMCXDUWKRZJH-WDTNTSJCSA-L
XLogP-0.38
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 57369572
CID 57369572
aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate
CID 170854455
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
ethyl 3-hydroxybut-2-enoate
CID 54692957
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296

Frequently Asked Questions

What is the IUPAC name of copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)?
The IUPAC name of copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate) (CID 171703399) is copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate).
What is the SMILES notation for copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)?
The canonical SMILES for copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate) is CCOC(=O)/C=C(\C)[O-].CCOC(=O)/C=C(\C)[O-].[Cu+2].
What is the InChIKey of copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)?
The InChIKey is ZIOMCXDUWKRZJH-WDTNTSJCSA-L. The full InChI is InChI=1S/2C6H10O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4+;.
What are the key properties of copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)?
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate) has a molecular weight of 321.82 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate) is sourced from PubChem (CID 171703399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).