(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium

C6H8GdO4 — CID 175407847

IUPAC(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
SMILESCCOC(=O)/C=C\C(=O)O.[Gd]
InChIInChI=1S/C6H8O4.Gd/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3-;
InChIKeyZVYHOLAWOFMHGT-LNKPDPKZSA-N
MW301.38 g/mol
LogP0.19
Rot. Bonds3

About (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium

(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium (PubChem CID 175407847) has the molecular formula C6H8GdO4 and a molecular weight of 301.38 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
PubChem CID175407847
Molecular FormulaC6H8GdO4
Molecular Weight301.38 g/mol
Exact Mass301.97
IUPAC Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
SMILESCCOC(=O)/C=C\C(=O)O.[Gd]
InChIInChI=1S/C6H8O4.Gd/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3-;
InChIKeyZVYHOLAWOFMHGT-LNKPDPKZSA-N
XLogP0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium?
The IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium (CID 175407847) is (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium.
What is the SMILES notation for (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium?
The canonical SMILES for (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium is CCOC(=O)/C=C\C(=O)O.[Gd].
What is the InChIKey of (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium?
The InChIKey is ZVYHOLAWOFMHGT-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.Gd/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3-;.
What are the key properties of (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium?
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium has a molecular weight of 301.38 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium is sourced from PubChem (CID 175407847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).