zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)

C14H18O10Zn — CID 162085133

IUPACzinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
SMILESCOCCOC(=O)C=CC(=O)[O-].COCCOC(=O)C=CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C7H10O5.Zn/c2*1-11-4-5-12-7(10)3-2-6(8)9;/h2*2-3H,4-5H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyZCWACYGXIVALDG-UHFFFAOYSA-L
MW411.68 g/mol
LogP-3.04
Rot. Bonds10

About zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)

zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate) (PubChem CID 162085133) has the molecular formula C14H18O10Zn and a molecular weight of 411.68 g/mol. Its IUPAC name is zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate).

Molecular Properties

Compound Namezinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
PubChem CID162085133
Molecular FormulaC14H18O10Zn
Molecular Weight411.68 g/mol
Exact Mass410.02
IUPAC Namezinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
SMILESCOCCOC(=O)C=CC(=O)[O-].COCCOC(=O)C=CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C7H10O5.Zn/c2*1-11-4-5-12-7(10)3-2-6(8)9;/h2*2-3H,4-5H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyZCWACYGXIVALDG-UHFFFAOYSA-L
XLogP-3.04
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
2-methoxyethyl (Z)-4-aminobut-2-enoate
CID 124635031
4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
CID 91693792
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)?
The IUPAC name of zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate) (CID 162085133) is zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate).
What is the SMILES notation for zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)?
The canonical SMILES for zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate) is COCCOC(=O)C=CC(=O)[O-].COCCOC(=O)C=CC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)?
The InChIKey is ZCWACYGXIVALDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10O5.Zn/c2*1-11-4-5-12-7(10)3-2-6(8)9;/h2*2-3H,4-5H2,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)?
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate) has a molecular weight of 411.68 g/mol, XLogP of -3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate) is sourced from PubChem (CID 162085133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).