ethyl 2-ethenyl-5-oxohept-6-enoate

C11H16O3 — CID 23465723

IUPACethyl 2-ethenyl-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(C=C)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-9(11(13)14-6-3)7-8-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyNEKMZOVKNZQSLC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-ethenyl-5-oxohept-6-enoate

ethyl 2-ethenyl-5-oxohept-6-enoate (PubChem CID 23465723) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-ethenyl-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-5-oxohept-6-enoate
PubChem CID23465723
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-ethenyl-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(C=C)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-9(11(13)14-6-3)7-8-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyNEKMZOVKNZQSLC-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-5-oxohept-6-enoate?
The IUPAC name of ethyl 2-ethenyl-5-oxohept-6-enoate (CID 23465723) is ethyl 2-ethenyl-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 2-ethenyl-5-oxohept-6-enoate?
The canonical SMILES for ethyl 2-ethenyl-5-oxohept-6-enoate is C=CC(=O)CCC(C=C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-5-oxohept-6-enoate?
The InChIKey is NEKMZOVKNZQSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-9(11(13)14-6-3)7-8-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of ethyl 2-ethenyl-5-oxohept-6-enoate?
ethyl 2-ethenyl-5-oxohept-6-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-5-oxohept-6-enoate is sourced from PubChem (CID 23465723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).