sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate

C14H21N2NaO3 — CID 23686584

IUPACsodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCCCC1CC(CC)C(C)C12C(=O)N=C([O-])NC2=O.[Na+]
InChIInChI=1S/C14H22N2O3.Na/c1-4-6-10-7-9(5-2)8(3)14(10)11(17)15-13(19)16-12(14)18;/h8-10H,4-7H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyJZZMRZFVIAKQOI-UHFFFAOYSA-M
MW288.32 g/mol
LogP-2.17
Rot. Bonds3

About sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate

sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate (PubChem CID 23686584) has the molecular formula C14H21N2NaO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate.

Molecular Properties

Compound Namesodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate
PubChem CID23686584
Molecular FormulaC14H21N2NaO3
Molecular Weight288.32 g/mol
Exact Mass288.14
IUPAC Namesodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate
SMILESCCCC1CC(CC)C(C)C12C(=O)N=C([O-])NC2=O.[Na+]
InChIInChI=1S/C14H22N2O3.Na/c1-4-6-10-7-9(5-2)8(3)14(10)11(17)15-13(19)16-12(14)18;/h8-10H,4-7H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyJZZMRZFVIAKQOI-UHFFFAOYSA-M
XLogP-2.17
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The IUPAC name of sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate (CID 23686584) is sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate.
What is the SMILES notation for sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The canonical SMILES for sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate is CCCC1CC(CC)C(C)C12C(=O)N=C([O-])NC2=O.[Na+].
What is the InChIKey of sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
The InChIKey is JZZMRZFVIAKQOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N2O3.Na/c1-4-6-10-7-9(5-2)8(3)14(10)11(17)15-13(19)16-12(14)18;/h8-10H,4-7H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate?
sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate has a molecular weight of 288.32 g/mol, XLogP of -2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate is sourced from PubChem (CID 23686584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).