diethyl (E)-2-acetylnon-4-enedioate

C15H24O5 — CID 20563691

IUPACdiethyl (E)-2-acetylnon-4-enedioate
SMILESCCOC(=O)CCC/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-19-14(17)11-9-7-6-8-10-13(12(3)16)15(18)20-5-2/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyVQOFCBURQXEDDL-SOFGYWHQSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds10

About diethyl (E)-2-acetylnon-4-enedioate

diethyl (E)-2-acetylnon-4-enedioate (PubChem CID 20563691) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl (E)-2-acetylnon-4-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-acetylnon-4-enedioate
PubChem CID20563691
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl (E)-2-acetylnon-4-enedioate
SMILESCCOC(=O)CCC/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-19-14(17)11-9-7-6-8-10-13(12(3)16)15(18)20-5-2/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyVQOFCBURQXEDDL-SOFGYWHQSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-acetylnon-4-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)-2-acetylnon-4-enedioate?
The IUPAC name of diethyl (E)-2-acetylnon-4-enedioate (CID 20563691) is diethyl (E)-2-acetylnon-4-enedioate.
What is the SMILES notation for diethyl (E)-2-acetylnon-4-enedioate?
The canonical SMILES for diethyl (E)-2-acetylnon-4-enedioate is CCOC(=O)CCC/C=C/CC(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-acetylnon-4-enedioate?
The InChIKey is VQOFCBURQXEDDL-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-19-14(17)11-9-7-6-8-10-13(12(3)16)15(18)20-5-2/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+.
What are the key properties of diethyl (E)-2-acetylnon-4-enedioate?
diethyl (E)-2-acetylnon-4-enedioate has a molecular weight of 284.35 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-acetylnon-4-enedioate is sourced from PubChem (CID 20563691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).