tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate

C18H24O10 — CID 6371360

IUPACtetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
SMILESCCOC(=O)C(C(=O)/C=C/C(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O10/c1-5-25-15(21)13(16(22)26-6-2)11(19)9-10-12(20)14(17(23)27-7-3)18(24)28-8-4/h9-10,13-14H,5-8H2,1-4H3/b10-9+
InChIKeyQLXPPFXFMVQLFV-MDZDMXLPSA-N
MW400.38 g/mol
LogP0.17
Rot. Bonds12

About tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate

tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate (PubChem CID 6371360) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
PubChem CID6371360
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Nametetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
SMILESCCOC(=O)C(C(=O)/C=C/C(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O10/c1-5-25-15(21)13(16(22)26-6-2)11(19)9-10-12(20)14(17(23)27-7-3)18(24)28-8-4/h9-10,13-14H,5-8H2,1-4H3/b10-9+
InChIKeyQLXPPFXFMVQLFV-MDZDMXLPSA-N
XLogP0.17
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate?
The IUPAC name of tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate (CID 6371360) is tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate.
What is the SMILES notation for tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate?
The canonical SMILES for tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate is CCOC(=O)C(C(=O)/C=C/C(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate?
The InChIKey is QLXPPFXFMVQLFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24O10/c1-5-25-15(21)13(16(22)26-6-2)11(19)9-10-12(20)14(17(23)27-7-3)18(24)28-8-4/h9-10,13-14H,5-8H2,1-4H3/b10-9+.
What are the key properties of tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate?
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate has a molecular weight of 400.38 g/mol, XLogP of 0.17, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate is sourced from PubChem (CID 6371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).