diethyl (E)-6-oxooct-2-enedioate

C12H18O5 — CID 11579615

IUPACdiethyl (E)-6-oxooct-2-enedioate
SMILESCCOC(=O)/C=C/CCC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-3-16-11(14)8-6-5-7-10(13)9-12(15)17-4-2/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyWLTMTLOIWLJQBK-SOFGYWHQSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds8

About diethyl (E)-6-oxooct-2-enedioate

diethyl (E)-6-oxooct-2-enedioate (PubChem CID 11579615) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl (E)-6-oxooct-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-6-oxooct-2-enedioate
PubChem CID11579615
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl (E)-6-oxooct-2-enedioate
SMILESCCOC(=O)/C=C/CCC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-3-16-11(14)8-6-5-7-10(13)9-12(15)17-4-2/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyWLTMTLOIWLJQBK-SOFGYWHQSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (E)-6-oxooct-2-enedioate 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 diethyl (E)-6-oxooct-2-enedioate?
The IUPAC name of diethyl (E)-6-oxooct-2-enedioate (CID 11579615) is diethyl (E)-6-oxooct-2-enedioate.
What is the SMILES notation for diethyl (E)-6-oxooct-2-enedioate?
The canonical SMILES for diethyl (E)-6-oxooct-2-enedioate is CCOC(=O)/C=C/CCC(=O)CC(=O)OCC.
What is the InChIKey of diethyl (E)-6-oxooct-2-enedioate?
The InChIKey is WLTMTLOIWLJQBK-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-11(14)8-6-5-7-10(13)9-12(15)17-4-2/h6,8H,3-5,7,9H2,1-2H3/b8-6+.
What are the key properties of diethyl (E)-6-oxooct-2-enedioate?
diethyl (E)-6-oxooct-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-6-oxooct-2-enedioate is sourced from PubChem (CID 11579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).