copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate

C6H7Cl3CuO3 — CID 58773958

IUPACcopper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(\O)C(Cl)(Cl)Cl.[Cu]
InChIInChI=1S/C6H7Cl3O3.Cu/c1-2-12-5(11)3-4(10)6(7,8)9;/h3,10H,2H2,1H3;/b4-3-;
InChIKeyBWRHWJSWGYYWHT-LNKPDPKZSA-N
MW297.02 g/mol
LogP2.36
Rot. Bonds2

About copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate

copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate (PubChem CID 58773958) has the molecular formula C6H7Cl3CuO3 and a molecular weight of 297.02 g/mol. Its IUPAC name is copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namecopper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
PubChem CID58773958
Molecular FormulaC6H7Cl3CuO3
Molecular Weight297.02 g/mol
Exact Mass294.88
IUPAC Namecopper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(\O)C(Cl)(Cl)Cl.[Cu]
InChIInChI=1S/C6H7Cl3O3.Cu/c1-2-12-5(11)3-4(10)6(7,8)9;/h3,10H,2H2,1H3;/b4-3-;
InChIKeyBWRHWJSWGYYWHT-LNKPDPKZSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
CID 10916443
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624

Frequently Asked Questions

What is the IUPAC name of copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate?
The IUPAC name of copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate (CID 58773958) is copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate.
What is the SMILES notation for copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate?
The canonical SMILES for copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate is CCOC(=O)/C=C(\O)C(Cl)(Cl)Cl.[Cu].
What is the InChIKey of copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate?
The InChIKey is BWRHWJSWGYYWHT-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H7Cl3O3.Cu/c1-2-12-5(11)3-4(10)6(7,8)9;/h3,10H,2H2,1H3;/b4-3-;.
What are the key properties of copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate?
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate has a molecular weight of 297.02 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate is sourced from PubChem (CID 58773958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).