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

C17H29NaO4 — CID 23679336

IUPACsodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate
SMILESCCCCCCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C17H30O4.Na/c1-3-5-6-7-8-9-10-11-12-13-15(18)14-16(19)17(20)21-4-2;/h14,19H,3-13H2,1-2H3;/q;+1/p-1/b16-14+;
InChIKeyNCKVVIQVKHYKGK-BACBYAOASA-M
MW320.40 g/mol
LogP0.29
Rot. Bonds13

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

sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate (PubChem CID 23679336) has the molecular formula C17H29NaO4 and a molecular weight of 320.40 g/mol. Its IUPAC name is sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate.

Molecular Properties

Compound Namesodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate
PubChem CID23679336
Molecular FormulaC17H29NaO4
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Namesodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate
SMILESCCCCCCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C17H30O4.Na/c1-3-5-6-7-8-9-10-11-12-13-15(18)14-16(19)17(20)21-4-2;/h14,19H,3-13H2,1-2H3;/q;+1/p-1/b16-14+;
InChIKeyNCKVVIQVKHYKGK-BACBYAOASA-M
XLogP0.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.29
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-dioxopentadec-2-en-2-olate?
The IUPAC name of sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate (CID 23679336) is sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate.
What is the SMILES notation for sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate?
The canonical SMILES for sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate is CCCCCCCCCCCC(=O)/C=C(/[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate?
The InChIKey is NCKVVIQVKHYKGK-BACBYAOASA-M. The full InChI is InChI=1S/C17H30O4.Na/c1-3-5-6-7-8-9-10-11-12-13-15(18)14-16(19)17(20)21-4-2;/h14,19H,3-13H2,1-2H3;/q;+1/p-1/b16-14+;.
What are the key properties of sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate?
sodium (E)-1-ethoxy-1,4-dioxopentadec-2-en-2-olate has a molecular weight of 320.40 g/mol, XLogP of 0.29, 13 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-dioxopentadec-2-en-2-olate is sourced from PubChem (CID 23679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).