diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate

C13H20O5 — CID 24972236

IUPACdiethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyVNOJTRINNAZSMX-VOTSOKGWSA-N
MW256.30 g/mol
LogP1.65
Rot. Bonds8

About diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate

diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate (PubChem CID 24972236) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
PubChem CID24972236
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyVNOJTRINNAZSMX-VOTSOKGWSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-5-oxohex-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate (CID 24972236) is diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate is CCOC(=O)C(C/C=C/CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
The InChIKey is VNOJTRINNAZSMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-12(15)11(13(16)18-5-2)9-7-6-8-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-5-oxohex-2-enyl]propanedioate is sourced from PubChem (CID 24972236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).