diethyl (E,4E)-4-hydroxyiminopent-2-enedioate

C9H13NO5 — CID 6405713

IUPACdiethyl (E,4E)-4-hydroxyiminopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=N\O)C(=O)OCC
InChIInChI=1S/C9H13NO5/c1-3-14-8(11)6-5-7(10-13)9(12)15-4-2/h5-6,13H,3-4H2,1-2H3/b6-5+,10-7+
InChIKeyGLBWGBBRYJWTFT-WEYXYWBQSA-N
MW215.21 g/mol
LogP0.50
Rot. Bonds5

About diethyl (E,4E)-4-hydroxyiminopent-2-enedioate

diethyl (E,4E)-4-hydroxyiminopent-2-enedioate (PubChem CID 6405713) has the molecular formula C9H13NO5 and a molecular weight of 215.21 g/mol. Its IUPAC name is diethyl (E,4E)-4-hydroxyiminopent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4E)-4-hydroxyiminopent-2-enedioate
PubChem CID6405713
Molecular FormulaC9H13NO5
Molecular Weight215.21 g/mol
Exact Mass215.08
IUPAC Namediethyl (E,4E)-4-hydroxyiminopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=N\O)C(=O)OCC
InChIInChI=1S/C9H13NO5/c1-3-14-8(11)6-5-7(10-13)9(12)15-4-2/h5-6,13H,3-4H2,1-2H3/b6-5+,10-7+
InChIKeyGLBWGBBRYJWTFT-WEYXYWBQSA-N
XLogP0.50
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E)-2-hydroxyiminobut-3-enoate
CID 138059477
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4E)-4-hydroxyiminopent-2-enedioate?
The IUPAC name of diethyl (E,4E)-4-hydroxyiminopent-2-enedioate (CID 6405713) is diethyl (E,4E)-4-hydroxyiminopent-2-enedioate.
What is the SMILES notation for diethyl (E,4E)-4-hydroxyiminopent-2-enedioate?
The canonical SMILES for diethyl (E,4E)-4-hydroxyiminopent-2-enedioate is CCOC(=O)/C=C/C(=N\O)C(=O)OCC.
What is the InChIKey of diethyl (E,4E)-4-hydroxyiminopent-2-enedioate?
The InChIKey is GLBWGBBRYJWTFT-WEYXYWBQSA-N. The full InChI is InChI=1S/C9H13NO5/c1-3-14-8(11)6-5-7(10-13)9(12)15-4-2/h5-6,13H,3-4H2,1-2H3/b6-5+,10-7+.
What are the key properties of diethyl (E,4E)-4-hydroxyiminopent-2-enedioate?
diethyl (E,4E)-4-hydroxyiminopent-2-enedioate has a molecular weight of 215.21 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4E)-4-hydroxyiminopent-2-enedioate is sourced from PubChem (CID 6405713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).