diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate

C15H22N2O10 — CID 23248620

IUPACdiethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate
SMILESCCOC(=O)C(=NOCON=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22N2O10/c1-5-22-12(18)10(13(19)23-6-2)16-26-9-27-17-11(14(20)24-7-3)15(21)25-8-4/h5-9H2,1-4H3
InChIKeyTXSLCOBZNOTVAO-UHFFFAOYSA-N
MW390.35 g/mol
LogP-0.06
Rot. Bonds12

About diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate

diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate (PubChem CID 23248620) has the molecular formula C15H22N2O10 and a molecular weight of 390.35 g/mol. Its IUPAC name is diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate
PubChem CID23248620
Molecular FormulaC15H22N2O10
Molecular Weight390.35 g/mol
Exact Mass390.13
IUPAC Namediethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate
SMILESCCOC(=O)C(=NOCON=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22N2O10/c1-5-22-12(18)10(13(19)23-6-2)16-26-9-27-17-11(14(20)24-7-3)15(21)25-8-4/h5-9H2,1-4H3
InChIKeyTXSLCOBZNOTVAO-UHFFFAOYSA-N
XLogP-0.06
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl (hydroxyimino)malonate
CID 6399380
Diethyl 2-(methoxyimino)malonate
CID 533643
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
Bis-(ethoxycarbonyl)methoxymethyloxyiminomethane
CID 542149
Propanedioic acid, (ethoxyimino)-, diethyl ester
CID 583575
Bis-(ethoxycarbonyl)isopropoxyiminomethane
CID 583590
Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane
CID 9601335
Propanedioic acid, [(acetyloxy)imino]-, diethyl ester
CID 1896730
Diethyl 2-ethoxycarbonyloxyiminomalonate
CID 20567995
Bis(2-methylpropyl) 2-acetyloxyiminopropanedioate
CID 22104795
Dibutyl 2-butoxyiminopropanedioate
CID 22104797

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate?
The IUPAC name of diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate (CID 23248620) is diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate.
What is the SMILES notation for diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate?
The canonical SMILES for diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate is CCOC(=O)C(=NOCON=C(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate?
The InChIKey is TXSLCOBZNOTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O10/c1-5-22-12(18)10(13(19)23-6-2)16-26-9-27-17-11(14(20)24-7-3)15(21)25-8-4/h5-9H2,1-4H3.
What are the key properties of diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate?
diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate has a molecular weight of 390.35 g/mol, XLogP of -0.06, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1,3-diethoxy-1,3-dioxopropan-2-ylidene)amino]oxymethoxyimino]propanedioate is sourced from PubChem (CID 23248620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).