diethyl 4-oxohept-2-enedioate

C11H16O5 — CID 71363531

IUPACdiethyl 4-oxohept-2-enedioate
SMILESCCOC(=O)C=CC(=O)CCC(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyYSXDKKYVUOEOGS-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About diethyl 4-oxohept-2-enedioate

diethyl 4-oxohept-2-enedioate (PubChem CID 71363531) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl 4-oxohept-2-enedioate.

Molecular Properties

Compound Namediethyl 4-oxohept-2-enedioate
PubChem CID71363531
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl 4-oxohept-2-enedioate
SMILESCCOC(=O)C=CC(=O)CCC(=O)OCC
InChIInChI=1S/C11H16O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyYSXDKKYVUOEOGS-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxohept-2-enedioate?
The IUPAC name of diethyl 4-oxohept-2-enedioate (CID 71363531) is diethyl 4-oxohept-2-enedioate.
What is the SMILES notation for diethyl 4-oxohept-2-enedioate?
The canonical SMILES for diethyl 4-oxohept-2-enedioate is CCOC(=O)C=CC(=O)CCC(=O)OCC.
What is the InChIKey of diethyl 4-oxohept-2-enedioate?
The InChIKey is YSXDKKYVUOEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of diethyl 4-oxohept-2-enedioate?
diethyl 4-oxohept-2-enedioate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxohept-2-enedioate is sourced from PubChem (CID 71363531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).