zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate

C13H22O4Zn — CID 164685477

IUPACzinc;carbanide;diethyl 2-tert-butylbut-2-enedioate
SMILESCCOC(=O)/[C-]=C(\C(=O)OCC)C(C)(C)C.[CH3-].[Zn+2]
InChIInChI=1S/C12H19O4.CH3.Zn/c1-6-15-10(13)8-9(12(3,4)5)11(14)16-7-2;;/h6-7H2,1-5H3;1H3;/q2*-1;+2
InChIKeyQPEPAPFXUSDMIM-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.34
Rot. Bonds4

About zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate

zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate (PubChem CID 164685477) has the molecular formula C13H22O4Zn and a molecular weight of 307.71 g/mol. Its IUPAC name is zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate.

Molecular Properties

Compound Namezinc;carbanide;diethyl 2-tert-butylbut-2-enedioate
PubChem CID164685477
Molecular FormulaC13H22O4Zn
Molecular Weight307.71 g/mol
Exact Mass306.08
IUPAC Namezinc;carbanide;diethyl 2-tert-butylbut-2-enedioate
SMILESCCOC(=O)/[C-]=C(\C(=O)OCC)C(C)(C)C.[CH3-].[Zn+2]
InChIInChI=1S/C12H19O4.CH3.Zn/c1-6-15-10(13)8-9(12(3,4)5)11(14)16-7-2;;/h6-7H2,1-5H3;1H3;/q2*-1;+2
InChIKeyQPEPAPFXUSDMIM-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 134941971
Methyl 2-tert-butyl-3-methylbut-2-enoate
CID 20485391
3,3-Dimethylbutyl 2,3-dimethylbut-2-enoate
CID 57323708
2,3-Di-t-butylmaleic anhydride
CID 59818497
Dimethyl-3-hexene-3,4-dicarboxylate
CID 85112801
Diisobutyl 2,3-diisopropylmaleate
CID 88548732
1-O-ethyl 4-O-methyl (E)-3-ethyl-2-fluorobut-2-enedioate
CID 10035796
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 10036322
diethyl (E)-2-ethyl-3-fluorobut-2-enedioate
CID 10059225
diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate
CID 10105957

Frequently Asked Questions

What is the IUPAC name of zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate?
The IUPAC name of zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate (CID 164685477) is zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate.
What is the SMILES notation for zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate?
The canonical SMILES for zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate is CCOC(=O)/[C-]=C(\C(=O)OCC)C(C)(C)C.[CH3-].[Zn+2].
What is the InChIKey of zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate?
The InChIKey is QPEPAPFXUSDMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4.CH3.Zn/c1-6-15-10(13)8-9(12(3,4)5)11(14)16-7-2;;/h6-7H2,1-5H3;1H3;/q2*-1;+2.
What are the key properties of zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate?
zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate has a molecular weight of 307.71 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;carbanide;diethyl 2-tert-butylbut-2-enedioate is sourced from PubChem (CID 164685477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).