diethyl (E)-4-ethyl-3-oxonon-4-enedioate

C15H24O5 — CID 134860588

IUPACdiethyl (E)-4-ethyl-3-oxonon-4-enedioate
SMILESCCOC(=O)CCC/C=C(\CC)C(=O)CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-12(13(16)11-15(18)20-6-3)9-7-8-10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+
InChIKeyKHULETXAJRXHMG-FMIVXFBMSA-N
MW284.35 g/mol
LogP2.58
Rot. Bonds10

About diethyl (E)-4-ethyl-3-oxonon-4-enedioate

diethyl (E)-4-ethyl-3-oxonon-4-enedioate (PubChem CID 134860588) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl (E)-4-ethyl-3-oxonon-4-enedioate.

Molecular Properties

Compound Namediethyl (E)-4-ethyl-3-oxonon-4-enedioate
PubChem CID134860588
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl (E)-4-ethyl-3-oxonon-4-enedioate
SMILESCCOC(=O)CCC/C=C(\CC)C(=O)CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-12(13(16)11-15(18)20-6-3)9-7-8-10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+
InChIKeyKHULETXAJRXHMG-FMIVXFBMSA-N
XLogP2.58
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 ≤ 52.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The IUPAC name of diethyl (E)-4-ethyl-3-oxonon-4-enedioate (CID 134860588) is diethyl (E)-4-ethyl-3-oxonon-4-enedioate.
What is the SMILES notation for diethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The canonical SMILES for diethyl (E)-4-ethyl-3-oxonon-4-enedioate is CCOC(=O)CCC/C=C(\CC)C(=O)CC(=O)OCC.
What is the InChIKey of diethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The InChIKey is KHULETXAJRXHMG-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-12(13(16)11-15(18)20-6-3)9-7-8-10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3/b12-9+.
What are the key properties of diethyl (E)-4-ethyl-3-oxonon-4-enedioate?
diethyl (E)-4-ethyl-3-oxonon-4-enedioate has a molecular weight of 284.35 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4-ethyl-3-oxonon-4-enedioate is sourced from PubChem (CID 134860588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).