sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate

C7H11NaO4 — CID 5478996

IUPACsodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C=C(/[O-])OCC.[Na+]
InChIInChI=1S/C7H12O4.Na/c1-3-10-6(8)5-7(9)11-4-2;/h5,8H,3-4H2,1-2H3;/q;+1/p-1/b6-5-;
InChIKeyUJBQYTRWTUQWBA-YSMBQZINSA-M
MW182.15 g/mol
LogP-3.21
Rot. Bonds4

About sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate

sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate (PubChem CID 5478996) has the molecular formula C7H11NaO4 and a molecular weight of 182.15 g/mol. Its IUPAC name is sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
PubChem CID5478996
Molecular FormulaC7H11NaO4
Molecular Weight182.15 g/mol
Exact Mass182.06
IUPAC Namesodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C=C(/[O-])OCC.[Na+]
InChIInChI=1S/C7H12O4.Na/c1-3-10-6(8)5-7(9)11-4-2;/h5,8H,3-4H2,1-2H3;/q;+1/p-1/b6-5-;
InChIKeyUJBQYTRWTUQWBA-YSMBQZINSA-M
XLogP-3.21
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-3.21
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

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sodium (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
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ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate
CID 637941
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
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CID 13024898
CID 13024898
6-Methoxy-2,2-dimethyl-1,3-dioxin-4-one
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Methyl 3-dimethoxyacrylate
CID 15660510
(E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 21626076
sodium (Z)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 23665223
Dimethylsodiomalonate
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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate (CID 5478996) is sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate is CCOC(=O)/C=C(/[O-])OCC.[Na+].
What is the InChIKey of sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is UJBQYTRWTUQWBA-YSMBQZINSA-M. The full InChI is InChI=1S/C7H12O4.Na/c1-3-10-6(8)5-7(9)11-4-2;/h5,8H,3-4H2,1-2H3;/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 182.15 g/mol, XLogP of -3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 5478996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).