1,4-diethoxy-1,4-dioxobut-2-en-2-olate

C8H11O5- — CID 4255552

IUPAC1,4-diethoxy-1,4-dioxobut-2-en-2-olate
SMILESCCOC(=O)C=C([O-])C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/p-1
InChIKeyJILRCVQYCFULEY-UHFFFAOYSA-M
MW187.17 g/mol
LogP-0.64
Rot. Bonds4

About 1,4-diethoxy-1,4-dioxobut-2-en-2-olate

1,4-diethoxy-1,4-dioxobut-2-en-2-olate (PubChem CID 4255552) has the molecular formula C8H11O5- and a molecular weight of 187.17 g/mol. Its IUPAC name is 1,4-diethoxy-1,4-dioxobut-2-en-2-olate.

Molecular Properties

Compound Name1,4-diethoxy-1,4-dioxobut-2-en-2-olate
PubChem CID4255552
Molecular FormulaC8H11O5-
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Name1,4-diethoxy-1,4-dioxobut-2-en-2-olate
SMILESCCOC(=O)C=C([O-])C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/p-1
InChIKeyJILRCVQYCFULEY-UHFFFAOYSA-M
XLogP-0.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
CID 59075434
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
sodium 1-ethoxy-1,4-dioxoheptadec-2-en-2-olate
CID 88773220
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
diethyl 2-nitrosobut-2-enedioate
CID 123396448
diethyl (Z)-2-trimethylplumbylbut-2-enedioate
CID 134979278
potassium 2-ethoxy-2-oxoacetate
CID 23678856
sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
CID 73212107

Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The IUPAC name of 1,4-diethoxy-1,4-dioxobut-2-en-2-olate (CID 4255552) is 1,4-diethoxy-1,4-dioxobut-2-en-2-olate.
What is the SMILES notation for 1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The canonical SMILES for 1,4-diethoxy-1,4-dioxobut-2-en-2-olate is CCOC(=O)C=C([O-])C(=O)OCC.
What is the InChIKey of 1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The InChIKey is JILRCVQYCFULEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/p-1.
What are the key properties of 1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
1,4-diethoxy-1,4-dioxobut-2-en-2-olate has a molecular weight of 187.17 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxy-1,4-dioxobut-2-en-2-olate is sourced from PubChem (CID 4255552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).