diethyl (E)-4-oxopent-2-enedioate

C9H12O5 — CID 71484200

IUPACdiethyl (E)-4-oxopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H12O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyPPGJXXBYSGZKDK-AATRIKPKSA-N
MW200.19 g/mol
LogP0.24
Rot. Bonds5

About diethyl (E)-4-oxopent-2-enedioate

diethyl (E)-4-oxopent-2-enedioate (PubChem CID 71484200) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is diethyl (E)-4-oxopent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4-oxopent-2-enedioate
PubChem CID71484200
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namediethyl (E)-4-oxopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H12O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyPPGJXXBYSGZKDK-AATRIKPKSA-N
XLogP0.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-oxopent-2-enedioate?
The IUPAC name of diethyl (E)-4-oxopent-2-enedioate (CID 71484200) is diethyl (E)-4-oxopent-2-enedioate.
What is the SMILES notation for diethyl (E)-4-oxopent-2-enedioate?
The canonical SMILES for diethyl (E)-4-oxopent-2-enedioate is CCOC(=O)/C=C/C(=O)C(=O)OCC.
What is the InChIKey of diethyl (E)-4-oxopent-2-enedioate?
The InChIKey is PPGJXXBYSGZKDK-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h5-6H,3-4H2,1-2H3/b6-5+.
What are the key properties of diethyl (E)-4-oxopent-2-enedioate?
diethyl (E)-4-oxopent-2-enedioate has a molecular weight of 200.19 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4-oxopent-2-enedioate is sourced from PubChem (CID 71484200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).