diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate

C12H17NO5 — CID 121000551

IUPACdiethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate
SMILESCCOC(=O)/C=C/C(/C=C/C(=O)OCC)=NOC
InChIInChI=1S/C12H17NO5/c1-4-17-11(14)8-6-10(13-16-3)7-9-12(15)18-5-2/h6-9H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyWGFFQHXGZOCPNL-CDJQDVQCSA-N
MW255.27 g/mol
LogP1.23
Rot. Bonds7

About diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate

diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate (PubChem CID 121000551) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate.

Molecular Properties

Compound Namediethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate
PubChem CID121000551
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namediethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate
SMILESCCOC(=O)/C=C/C(/C=C/C(=O)OCC)=NOC
InChIInChI=1S/C12H17NO5/c1-4-17-11(14)8-6-10(13-16-3)7-9-12(15)18-5-2/h6-9H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyWGFFQHXGZOCPNL-CDJQDVQCSA-N
XLogP1.23
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
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
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
2-bromopropane;diethyl but-2-enedioate
CID 158645585
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate?
The IUPAC name of diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate (CID 121000551) is diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate.
What is the SMILES notation for diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate?
The canonical SMILES for diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate is CCOC(=O)/C=C/C(/C=C/C(=O)OCC)=NOC.
What is the InChIKey of diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate?
The InChIKey is WGFFQHXGZOCPNL-CDJQDVQCSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-17-11(14)8-6-10(13-16-3)7-9-12(15)18-5-2/h6-9H,4-5H2,1-3H3/b8-6+,9-7+.
What are the key properties of diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate?
diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate has a molecular weight of 255.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,5E)-4-methoxyiminohepta-2,5-dienedioate is sourced from PubChem (CID 121000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).