zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)

C18H32N2O4Zn — CID 139152647

IUPACzinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)
SMILESCCO/C([O-])=C/C(C)=N/C(C)C.CCO/C([O-])=C/C(C)=N/C(C)C.[Zn+2]
InChIInChI=1S/2C9H17NO2.Zn/c2*1-5-12-9(11)6-8(4)10-7(2)3;/h2*6-7,11H,5H2,1-4H3;/q;;+2/p-2/b2*9-6+,10-8+;
InChIKeyFNMBQWUFXWTHQI-IOCMWNDXSA-L
MW405.85 g/mol
LogP2.19
Rot. Bonds8

About zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)

zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) (PubChem CID 139152647) has the molecular formula C18H32N2O4Zn and a molecular weight of 405.85 g/mol. Its IUPAC name is zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate).

Molecular Properties

Compound Namezinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)
PubChem CID139152647
Molecular FormulaC18H32N2O4Zn
Molecular Weight405.85 g/mol
Exact Mass404.17
IUPAC Namezinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)
SMILESCCO/C([O-])=C/C(C)=N/C(C)C.CCO/C([O-])=C/C(C)=N/C(C)C.[Zn+2]
InChIInChI=1S/2C9H17NO2.Zn/c2*1-5-12-9(11)6-8(4)10-7(2)3;/h2*6-7,11H,5H2,1-4H3;/q;;+2/p-2/b2*9-6+,10-8+;
InChIKeyFNMBQWUFXWTHQI-IOCMWNDXSA-L
XLogP2.19
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) 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

potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
1-hydrazinylidene-N-propan-2-ylpropan-2-imine
CID 174073381
CID 57369572
CID 57369572
(E)-1-ethoxy-2-isothiocyanatoethenolate
CID 177482777
5-methyl-N-propan-2-ylhex-4-en-3-imine
CID 130433844
sodium (E)-2-cyano-1-ethoxyethenolate
CID 23666822
ethyl (2S)-2-acetamidopropanoate
CID 11805045
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
N-propan-2-ylbutan-2-imine
CID 535666
(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
CID 146163511
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846

Frequently Asked Questions

What is the IUPAC name of zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)?
The IUPAC name of zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) (CID 139152647) is zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate).
What is the SMILES notation for zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)?
The canonical SMILES for zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) is CCO/C([O-])=C/C(C)=N/C(C)C.CCO/C([O-])=C/C(C)=N/C(C)C.[Zn+2].
What is the InChIKey of zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)?
The InChIKey is FNMBQWUFXWTHQI-IOCMWNDXSA-L. The full InChI is InChI=1S/2C9H17NO2.Zn/c2*1-5-12-9(11)6-8(4)10-7(2)3;/h2*6-7,11H,5H2,1-4H3;/q;;+2/p-2/b2*9-6+,10-8+;.
What are the key properties of zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)?
zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) has a molecular weight of 405.85 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate) is sourced from PubChem (CID 139152647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).