sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate

C13H18NNaO6 — CID 73212107

IUPACsodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)/C(=C\N(C)C)C(=O)OCC.[Na+]
InChIInChI=1S/C13H19NO6.Na/c1-5-19-12(17)9(8-14(3)4)10(15)7-11(16)13(18)20-6-2;/h7-8,16H,5-6H2,1-4H3;/q;+1/p-1/b9-8+,11-7-;
InChIKeyVWLRBUHLUZPVOF-LAYFAJFLSA-M
MW307.28 g/mol
LogP-3.62
Rot. Bonds7

About sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate

sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate (PubChem CID 73212107) has the molecular formula C13H18NNaO6 and a molecular weight of 307.28 g/mol. Its IUPAC name is sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate.

Molecular Properties

Compound Namesodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
PubChem CID73212107
Molecular FormulaC13H18NNaO6
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Namesodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)/C(=C\N(C)C)C(=O)OCC.[Na+]
InChIInChI=1S/C13H19NO6.Na/c1-5-19-12(17)9(8-14(3)4)10(15)7-11(16)13(18)20-6-2;/h7-8,16H,5-6H2,1-4H3;/q;+1/p-1/b9-8+,11-7-;
InChIKeyVWLRBUHLUZPVOF-LAYFAJFLSA-M
XLogP-3.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-3.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate with MolForge

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Related Compounds

ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate
CID 88773220
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040

Frequently Asked Questions

What is the IUPAC name of sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate?
The IUPAC name of sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate (CID 73212107) is sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate.
What is the SMILES notation for sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate?
The canonical SMILES for sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate is CCOC(=O)/C([O-])=C/C(=O)/C(=C\N(C)C)C(=O)OCC.[Na+].
What is the InChIKey of sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate?
The InChIKey is VWLRBUHLUZPVOF-LAYFAJFLSA-M. The full InChI is InChI=1S/C13H19NO6.Na/c1-5-19-12(17)9(8-14(3)4)10(15)7-11(16)13(18)20-6-2;/h7-8,16H,5-6H2,1-4H3;/q;+1/p-1/b9-8+,11-7-;.
What are the key properties of sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate?
sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate has a molecular weight of 307.28 g/mol, XLogP of -3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate is sourced from PubChem (CID 73212107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).