carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)

C12H20NiO4 — CID 134861249

IUPACcarbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
SMILES[CH2-]/C=C\C/C(C(=O)OCC)=C(\O)OCC.[CH3-].[Ni+2]
InChIInChI=1S/C11H17O4.CH3.Ni/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;;/h4,7,12H,1,5-6,8H2,2-3H3;1H3;/q2*-1;+2/b7-4-,10-9-;;
InChIKeyCOMTWUABHXYQBT-YXFSCZITSA-N
MW286.98 g/mol
LogP2.58
Rot. Bonds6

About carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)

carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+) (PubChem CID 134861249) has the molecular formula C12H20NiO4 and a molecular weight of 286.98 g/mol. Its IUPAC name is carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+).

Molecular Properties

Compound Namecarbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
PubChem CID134861249
Molecular FormulaC12H20NiO4
Molecular Weight286.98 g/mol
Exact Mass286.07
IUPAC Namecarbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
SMILES[CH2-]/C=C\C/C(C(=O)OCC)=C(\O)OCC.[CH3-].[Ni+2]
InChIInChI=1S/C11H17O4.CH3.Ni/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;;/h4,7,12H,1,5-6,8H2,2-3H3;1H3;/q2*-1;+2/b7-4-,10-9-;;
InChIKeyCOMTWUABHXYQBT-YXFSCZITSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.98
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
CID 134861195
Carbonic acid;hex-4-enyl 2-methylprop-2-enoate
CID 160704388
6-Hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
CID 12015485
Ethyl 2-[ethoxy(hydroxy)methylidene]pent-4-enoate
CID 15974215
2,2-dimethyl-6-oxo-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-olate
CID 102576695
6-hydroxy-2,2-dimethyl-5-[(E)-4-prop-2-enoxybut-2-enyl]-1,3-dioxin-4-one
CID 102576696
ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate
CID 134861196
ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate
CID 134861250
ethyl (2E)-2-[ethoxy(hydroxy)methylidene]-6-methylhepta-4,5-dienoate
CID 134963437
methyl (2E)-2-[hydroxy(methoxy)methylidene]octa-4,7-dienoate
CID 138962829

Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)?
The IUPAC name of carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+) (CID 134861249) is carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+).
What is the SMILES notation for carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)?
The canonical SMILES for carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+) is [CH2-]/C=C\C/C(C(=O)OCC)=C(\O)OCC.[CH3-].[Ni+2].
What is the InChIKey of carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)?
The InChIKey is COMTWUABHXYQBT-YXFSCZITSA-N. The full InChI is InChI=1S/C11H17O4.CH3.Ni/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3;;/h4,7,12H,1,5-6,8H2,2-3H3;1H3;/q2*-1;+2/b7-4-,10-9-;;.
What are the key properties of carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)?
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+) has a molecular weight of 286.98 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+) is sourced from PubChem (CID 134861249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).