sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate

C15H15NaO4 — CID 23721071

IUPACsodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C15H16O4.Na/c1-3-19-15(18)14(17)6-4-5-13(16)12-9-7-11(2)8-10-12;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;
InChIKeyFIYQYANQSJZSCM-WDUKEEFASA-M
MW282.27 g/mol
LogP-1.45
Rot. Bonds5

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

sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate (PubChem CID 23721071) has the molecular formula C15H15NaO4 and a molecular weight of 282.27 g/mol. Its IUPAC name is sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate.

Molecular Properties

Compound Namesodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate
PubChem CID23721071
Molecular FormulaC15H15NaO4
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Namesodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C15H16O4.Na/c1-3-19-15(18)14(17)6-4-5-13(16)12-9-7-11(2)8-10-12;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;
InChIKeyFIYQYANQSJZSCM-WDUKEEFASA-M
XLogP-1.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The IUPAC name of sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate (CID 23721071) is sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate.
What is the SMILES notation for sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The canonical SMILES for sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate is CCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(C)cc1.[Na+].
What is the InChIKey of sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The InChIKey is FIYQYANQSJZSCM-WDUKEEFASA-M. The full InChI is InChI=1S/C15H16O4.Na/c1-3-19-15(18)14(17)6-4-5-13(16)12-9-7-11(2)8-10-12;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;.
What are the key properties of sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate has a molecular weight of 282.27 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate is sourced from PubChem (CID 23721071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).