(E)-3,4-diethoxy-4-oxobut-2-en-2-olate

C8H13O4- — CID 54690084

IUPAC(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C(OCC)=C(/C)[O-]
InChIInChI=1S/C8H14O4/c1-4-11-7(6(3)9)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+
InChIKeyDWKCLJNXIJBETC-VOTSOKGWSA-M
MW173.19 g/mol
LogP0.18
Rot. Bonds4

About (E)-3,4-diethoxy-4-oxobut-2-en-2-olate

(E)-3,4-diethoxy-4-oxobut-2-en-2-olate (PubChem CID 54690084) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is (E)-3,4-diethoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
PubChem CID54690084
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
SMILESCCOC(=O)/C(OCC)=C(/C)[O-]
InChIInChI=1S/C8H14O4/c1-4-11-7(6(3)9)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+
InChIKeyDWKCLJNXIJBETC-VOTSOKGWSA-M
XLogP0.18
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.18
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

potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
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azanium 2-ethoxy-2-oxoacetate
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ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714
ethyl 2-methylprop-2-enoate
CID 130475774
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
ethyl 2,3-difluorobut-2-enoate
CID 73190120

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-diethoxy-4-oxobut-2-en-2-olate?
The IUPAC name of (E)-3,4-diethoxy-4-oxobut-2-en-2-olate (CID 54690084) is (E)-3,4-diethoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for (E)-3,4-diethoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for (E)-3,4-diethoxy-4-oxobut-2-en-2-olate is CCOC(=O)/C(OCC)=C(/C)[O-].
What is the InChIKey of (E)-3,4-diethoxy-4-oxobut-2-en-2-olate?
The InChIKey is DWKCLJNXIJBETC-VOTSOKGWSA-M. The full InChI is InChI=1S/C8H14O4/c1-4-11-7(6(3)9)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+.
What are the key properties of (E)-3,4-diethoxy-4-oxobut-2-en-2-olate?
(E)-3,4-diethoxy-4-oxobut-2-en-2-olate has a molecular weight of 173.19 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-diethoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 54690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).