lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate

C13H13LiO5 — CID 67153516

IUPAClithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)C=C([O-])c1cccc(OC)c1.[Li+]
InChIInChI=1S/C13H14O5.Li/c1-3-18-13(16)12(15)8-11(14)9-5-4-6-10(7-9)17-2;/h4-8,14H,3H2,1-2H3;/q;+1/p-1
InChIKeyZOWUEOWXJSNWLN-UHFFFAOYSA-M
MW256.18 g/mol
LogP-2.47
Rot. Bonds5

About lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate

lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate (PubChem CID 67153516) has the molecular formula C13H13LiO5 and a molecular weight of 256.18 g/mol. Its IUPAC name is lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
PubChem CID67153516
Molecular FormulaC13H13LiO5
Molecular Weight256.18 g/mol
Exact Mass256.09
IUPAC Namelithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)C=C([O-])c1cccc(OC)c1.[Li+]
InChIInChI=1S/C13H14O5.Li/c1-3-18-13(16)12(15)8-11(14)9-5-4-6-10(7-9)17-2;/h4-8,14H,3H2,1-2H3;/q;+1/p-1
InChIKeyZOWUEOWXJSNWLN-UHFFFAOYSA-M
XLogP-2.47
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 131735133
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785

Frequently Asked Questions

What is the IUPAC name of lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate (CID 67153516) is lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)C=C([O-])c1cccc(OC)c1.[Li+].
What is the InChIKey of lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate?
The InChIKey is ZOWUEOWXJSNWLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O5.Li/c1-3-18-13(16)12(15)8-11(14)9-5-4-6-10(7-9)17-2;/h4-8,14H,3H2,1-2H3;/q;+1/p-1.
What are the key properties of lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate?
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate has a molecular weight of 256.18 g/mol, XLogP of -2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 67153516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).