sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate

C13H21NaO4 — CID 23679337

IUPACsodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate
SMILESCCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C13H22O4.Na/c1-3-5-6-7-8-9-11(14)10-12(15)13(16)17-4-2;/h10,15H,3-9H2,1-2H3;/q;+1/p-1/b12-10+;
InChIKeyPSQGHEHWBJOTIT-VHPXAQPISA-M
MW264.30 g/mol
LogP-1.27
Rot. Bonds9

About sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate

sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate (PubChem CID 23679337) has the molecular formula C13H21NaO4 and a molecular weight of 264.30 g/mol. Its IUPAC name is sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate.

Molecular Properties

Compound Namesodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate
PubChem CID23679337
Molecular FormulaC13H21NaO4
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namesodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate
SMILESCCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C13H22O4.Na/c1-3-5-6-7-8-9-11(14)10-12(15)13(16)17-4-2;/h10,15H,3-9H2,1-2H3;/q;+1/p-1/b12-10+;
InChIKeyPSQGHEHWBJOTIT-VHPXAQPISA-M
XLogP-1.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate?
The IUPAC name of sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate (CID 23679337) is sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate.
What is the SMILES notation for sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate?
The canonical SMILES for sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate is CCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate?
The InChIKey is PSQGHEHWBJOTIT-VHPXAQPISA-M. The full InChI is InChI=1S/C13H22O4.Na/c1-3-5-6-7-8-9-11(14)10-12(15)13(16)17-4-2;/h10,15H,3-9H2,1-2H3;/q;+1/p-1/b12-10+;.
What are the key properties of sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate?
sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate has a molecular weight of 264.30 g/mol, XLogP of -1.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-ethoxy-1,4-dioxoundec-2-en-2-olate is sourced from PubChem (CID 23679337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).