tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)

C35H52O16Zr — CID 139148926

IUPACtetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
SMILESCCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.Cc1ccccc1.[Zr+4]
InChIInChI=1S/4C7H12O4.C7H8.Zr/c4*1-3-10-6(8)5-7(9)11-4-2;1-7-5-3-2-4-6-7;/h4*5,8H,3-4H2,1-2H3;2-6H,1H3;/q;;;;;+4/p-4/b4*6-5+;;
InChIKeyMWRSEMFEJUCFNE-JBMZZKMDSA-J
MW820.01 g/mol
LogP1.14
Rot. Bonds16

About tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)

tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+) (PubChem CID 139148926) has the molecular formula C35H52O16Zr and a molecular weight of 820.01 g/mol. Its IUPAC name is tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+).

Molecular Properties

Compound Nametetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
PubChem CID139148926
Molecular FormulaC35H52O16Zr
Molecular Weight820.01 g/mol
Exact Mass818.23
IUPAC Nametetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
SMILESCCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.Cc1ccccc1.[Zr+4]
InChIInChI=1S/4C7H12O4.C7H8.Zr/c4*1-3-10-6(8)5-7(9)11-4-2;1-7-5-3-2-4-6-7;/h4*5,8H,3-4H2,1-2H3;2-6H,1H3;/q;;;;;+4/p-4/b4*6-5+;;
InChIKeyMWRSEMFEJUCFNE-JBMZZKMDSA-J
XLogP1.14
TPSA234.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141

Frequently Asked Questions

What is the IUPAC name of tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)?
The IUPAC name of tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+) (CID 139148926) is tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+).
What is the SMILES notation for tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)?
The canonical SMILES for tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+) is CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.CCOC(=O)/C=C(\[O-])OCC.Cc1ccccc1.[Zr+4].
What is the InChIKey of tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)?
The InChIKey is MWRSEMFEJUCFNE-JBMZZKMDSA-J. The full InChI is InChI=1S/4C7H12O4.C7H8.Zr/c4*1-3-10-6(8)5-7(9)11-4-2;1-7-5-3-2-4-6-7;/h4*5,8H,3-4H2,1-2H3;2-6H,1H3;/q;;;;;+4/p-4/b4*6-5+;;.
What are the key properties of tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)?
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+) has a molecular weight of 820.01 g/mol, XLogP of 1.14, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+) is sourced from PubChem (CID 139148926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).