copper diethyl (E)-3-hydroxypent-2-enedioate

C9H14CuO5+2 — CID 54713012

IUPACcopper diethyl (E)-3-hydroxypent-2-enedioate
SMILESCCOC(=O)/C=C(/O)CC(=O)OCC.[Cu+2]
InChIInChI=1S/C9H14O5.Cu/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+2/b7-5+;
InChIKeyPZARBXMXDKCZOS-GZOLSCHFSA-N
MW265.75 g/mol
LogP0.94
Rot. Bonds5

About copper diethyl (E)-3-hydroxypent-2-enedioate

copper diethyl (E)-3-hydroxypent-2-enedioate (PubChem CID 54713012) has the molecular formula C9H14CuO5+2 and a molecular weight of 265.75 g/mol. Its IUPAC name is copper diethyl (E)-3-hydroxypent-2-enedioate.

Molecular Properties

Compound Namecopper diethyl (E)-3-hydroxypent-2-enedioate
PubChem CID54713012
Molecular FormulaC9H14CuO5+2
Molecular Weight265.75 g/mol
Exact Mass265.01
IUPAC Namecopper diethyl (E)-3-hydroxypent-2-enedioate
SMILESCCOC(=O)/C=C(/O)CC(=O)OCC.[Cu+2]
InChIInChI=1S/C9H14O5.Cu/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+2/b7-5+;
InChIKeyPZARBXMXDKCZOS-GZOLSCHFSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
diethyl (Z)-3-(methylamino)pent-2-enedioate
CID 5372676
ethyl 3-hydroxybut-2-enoate
CID 54692957
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257

Frequently Asked Questions

What is the IUPAC name of copper diethyl (E)-3-hydroxypent-2-enedioate?
The IUPAC name of copper diethyl (E)-3-hydroxypent-2-enedioate (CID 54713012) is copper diethyl (E)-3-hydroxypent-2-enedioate.
What is the SMILES notation for copper diethyl (E)-3-hydroxypent-2-enedioate?
The canonical SMILES for copper diethyl (E)-3-hydroxypent-2-enedioate is CCOC(=O)/C=C(/O)CC(=O)OCC.[Cu+2].
What is the InChIKey of copper diethyl (E)-3-hydroxypent-2-enedioate?
The InChIKey is PZARBXMXDKCZOS-GZOLSCHFSA-N. The full InChI is InChI=1S/C9H14O5.Cu/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+2/b7-5+;.
What are the key properties of copper diethyl (E)-3-hydroxypent-2-enedioate?
copper diethyl (E)-3-hydroxypent-2-enedioate has a molecular weight of 265.75 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper diethyl (E)-3-hydroxypent-2-enedioate is sourced from PubChem (CID 54713012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).