zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)

C12H20N2O8Zn — CID 161312913

IUPACzinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)
SMILESCN(C)CC(=O)[O-].CN(C)CC(=O)[O-].O=C(O)/C=C/C(=O)O.[Zn+2]
InChIInChI=1S/2C4H9NO2.C4H4O4.Zn/c2*1-5(2)3-4(6)7;5-3(6)1-2-4(7)8;/h2*3H2,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/b;;2-1+;
InChIKeyPTRDEZZURUOGHO-WRYGTEGESA-L
MW385.69 g/mol
LogP-3.69
Rot. Bonds6

About zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)

zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate) (PubChem CID 161312913) has the molecular formula C12H20N2O8Zn and a molecular weight of 385.69 g/mol. Its IUPAC name is zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate).

Molecular Properties

Compound Namezinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)
PubChem CID161312913
Molecular FormulaC12H20N2O8Zn
Molecular Weight385.69 g/mol
Exact Mass384.05
IUPAC Namezinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)
SMILESCN(C)CC(=O)[O-].CN(C)CC(=O)[O-].O=C(O)/C=C/C(=O)O.[Zn+2]
InChIInChI=1S/2C4H9NO2.C4H4O4.Zn/c2*1-5(2)3-4(6)7;5-3(6)1-2-4(7)8;/h2*3H2,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/b;;2-1+;
InChIKeyPTRDEZZURUOGHO-WRYGTEGESA-L
XLogP-3.69
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(Z)-but-2-enedioic acid;hydrate
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Frequently Asked Questions

What is the IUPAC name of zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)?
The IUPAC name of zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate) (CID 161312913) is zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate).
What is the SMILES notation for zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)?
The canonical SMILES for zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate) is CN(C)CC(=O)[O-].CN(C)CC(=O)[O-].O=C(O)/C=C/C(=O)O.[Zn+2].
What is the InChIKey of zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)?
The InChIKey is PTRDEZZURUOGHO-WRYGTEGESA-L. The full InChI is InChI=1S/2C4H9NO2.C4H4O4.Zn/c2*1-5(2)3-4(6)7;5-3(6)1-2-4(7)8;/h2*3H2,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/b;;2-1+;.
What are the key properties of zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)?
zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate) has a molecular weight of 385.69 g/mol, XLogP of -3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate) is sourced from PubChem (CID 161312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).