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

C8H13NaO4 — CID 23691603

IUPACsodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C(C)=C([O-])OCC.[Na+]
InChIInChI=1S/C8H14O4.Na/c1-4-11-7(9)6(3)8(10)12-5-2;/h9H,4-5H2,1-3H3;/q;+1/p-1
InChIKeyCXQMBVBXVCTLLJ-UHFFFAOYSA-M
MW196.18 g/mol
LogP-2.82
Rot. Bonds4

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

sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 23691603) has the molecular formula C8H13NaO4 and a molecular weight of 196.18 g/mol. Its IUPAC name is sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID23691603
Molecular FormulaC8H13NaO4
Molecular Weight196.18 g/mol
Exact Mass196.07
IUPAC Namesodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)C(C)=C([O-])OCC.[Na+]
InChIInChI=1S/C8H14O4.Na/c1-4-11-7(9)6(3)8(10)12-5-2;/h9H,4-5H2,1-3H3;/q;+1/p-1
InChIKeyCXQMBVBXVCTLLJ-UHFFFAOYSA-M
XLogP-2.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-2.82
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'}

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Related Compounds

sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 5478996
sodium (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 637940
Acetoxy ethyl methacrylate
CID 2753138
6-Methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
CID 15327226
Triethyl sodiomethanetricarboxylate
CID 23690257
Sodium 1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 23700127
(E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 60044356
Triethoxy ethyl methacrylate
CID 137700887
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
(Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23399039
sodium (E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23672843

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate (CID 23691603) is sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate is CCOC(=O)C(C)=C([O-])OCC.[Na+].
What is the InChIKey of sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is CXQMBVBXVCTLLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O4.Na/c1-4-11-7(9)6(3)8(10)12-5-2;/h9H,4-5H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 196.18 g/mol, XLogP of -2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).