sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate

C13H13NaO6 — CID 23667840

IUPACsodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)/C=C(\[O-])c1c(OC)cccc1OC.[Na+]
InChIInChI=1S/C13H14O6.Na/c1-17-10-5-4-6-11(18-2)12(10)8(14)7-9(15)13(16)19-3;/h4-7,14H,1-3H3;/q;+1/p-1/b8-7-;
InChIKeyKWWQTXAQDQYNPV-CFYXSCKTSA-M
MW288.23 g/mol
LogP-2.85
Rot. Bonds5

About sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate

sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 23667840) has the molecular formula C13H13NaO6 and a molecular weight of 288.23 g/mol. Its IUPAC name is sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
PubChem CID23667840
Molecular FormulaC13H13NaO6
Molecular Weight288.23 g/mol
Exact Mass288.06
IUPAC Namesodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)/C=C(\[O-])c1c(OC)cccc1OC.[Na+]
InChIInChI=1S/C13H14O6.Na/c1-17-10-5-4-6-11(18-2)12(10)8(14)7-9(15)13(16)19-3;/h4-7,14H,1-3H3;/q;+1/p-1/b8-7-;
InChIKeyKWWQTXAQDQYNPV-CFYXSCKTSA-M
XLogP-2.85
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
2,6-dimethoxybenzohydrazide
CID 2806104
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl (Z)-2-(2,6-dimethoxyphenyl)-3-(2-hydroxyethylamino)prop-2-enoate
CID 174726129
dimethyl 2-[hydroxy-[2-methoxy-6-(methylamino)phenyl]methylidene]propanedioate
CID 78358315
methyl 2-formyl-6-methoxybenzoate
CID 12730360

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate (CID 23667840) is sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate is COC(=O)C(=O)/C=C(\[O-])c1c(OC)cccc1OC.[Na+].
What is the InChIKey of sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is KWWQTXAQDQYNPV-CFYXSCKTSA-M. The full InChI is InChI=1S/C13H14O6.Na/c1-17-10-5-4-6-11(18-2)12(10)8(14)7-9(15)13(16)19-3;/h4-7,14H,1-3H3;/q;+1/p-1/b8-7-;.
What are the key properties of sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 288.23 g/mol, XLogP of -2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 23667840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).