sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate

C10H15NaO6 — CID 23690257

IUPACsodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C(C(=O)OCC)=C([O-])OCC.[Na+]
InChIInChI=1S/C10H16O6.Na/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3;/h11H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyCTEGPDFAFFGXQH-UHFFFAOYSA-M
MW254.21 g/mol
LogP-3.28
Rot. Bonds6

About sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate

sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate (PubChem CID 23690257) has the molecular formula C10H15NaO6 and a molecular weight of 254.21 g/mol. Its IUPAC name is sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate
PubChem CID23690257
Molecular FormulaC10H15NaO6
Molecular Weight254.21 g/mol
Exact Mass254.08
IUPAC Namesodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C(C(=O)OCC)=C([O-])OCC.[Na+]
InChIInChI=1S/C10H16O6.Na/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3;/h11H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyCTEGPDFAFFGXQH-UHFFFAOYSA-M
XLogP-3.28
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate (CID 23690257) is sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate is CCOC(=O)C(C(=O)OCC)=C([O-])OCC.[Na+].
What is the InChIKey of sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate?
The InChIKey is CTEGPDFAFFGXQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O6.Na/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3;/h11H,4-6H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate?
sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate has a molecular weight of 254.21 g/mol, XLogP of -3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-diethoxy-2-ethoxycarbonyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23690257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).