sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate

C9H13NaO5 — CID 23693481

IUPACsodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate
SMILESCCOC(=O)/C=C(\[O-])CC(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+1/p-1/b7-5-;
InChIKeyFSQNJYVGZZBQFH-YJOCEBFMSA-M
MW224.19 g/mol
LogP-3.25
Rot. Bonds5

About sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate

sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate (PubChem CID 23693481) has the molecular formula C9H13NaO5 and a molecular weight of 224.19 g/mol. Its IUPAC name is sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate.

Molecular Properties

Compound Namesodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate
PubChem CID23693481
Molecular FormulaC9H13NaO5
Molecular Weight224.19 g/mol
Exact Mass224.07
IUPAC Namesodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate
SMILESCCOC(=O)/C=C(\[O-])CC(=O)OCC.[Na+]
InChIInChI=1S/C9H14O5.Na/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+1/p-1/b7-5-;
InChIKeyFSQNJYVGZZBQFH-YJOCEBFMSA-M
XLogP-3.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate?
The IUPAC name of sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate (CID 23693481) is sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate.
What is the SMILES notation for sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate?
The canonical SMILES for sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate is CCOC(=O)/C=C(\[O-])CC(=O)OCC.[Na+].
What is the InChIKey of sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate?
The InChIKey is FSQNJYVGZZBQFH-YJOCEBFMSA-M. The full InChI is InChI=1S/C9H14O5.Na/c1-3-13-8(11)5-7(10)6-9(12)14-4-2;/h5,10H,3-4,6H2,1-2H3;/q;+1/p-1/b7-5-;.
What are the key properties of sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate?
sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate has a molecular weight of 224.19 g/mol, XLogP of -3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,5-diethoxy-1,5-dioxopent-2-en-3-olate is sourced from PubChem (CID 23693481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).