diethyl 2-acetylnon-4-enedioate

C15H24O5 — CID 54405770

IUPACdiethyl 2-acetylnon-4-enedioate
SMILESCCOC(=O)CCCC=CCC(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
InChIKeyVQOFCBURQXEDDL-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds10

About diethyl 2-acetylnon-4-enedioate

diethyl 2-acetylnon-4-enedioate (PubChem CID 54405770) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-acetylnon-4-enedioate.

Molecular Properties

Compound Namediethyl 2-acetylnon-4-enedioate
PubChem CID54405770
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-acetylnon-4-enedioate
SMILESCCOC(=O)CCCC=CCC(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
InChIKeyVQOFCBURQXEDDL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylnon-4-enedioate?
The IUPAC name of diethyl 2-acetylnon-4-enedioate (CID 54405770) is diethyl 2-acetylnon-4-enedioate.
What is the SMILES notation for diethyl 2-acetylnon-4-enedioate?
The canonical SMILES for diethyl 2-acetylnon-4-enedioate is CCOC(=O)CCCC=CCC(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetylnon-4-enedioate?
The InChIKey is VQOFCBURQXEDDL-UHFFFAOYSA-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.
What are the key properties of diethyl 2-acetylnon-4-enedioate?
diethyl 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 2-acetylnon-4-enedioate is sourced from PubChem (CID 54405770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).