(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate

C8H11O5- — CID 54719417

IUPAC(Z)-1,4-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/b6-5-
InChIKeyJILRCVQYCFULEY-WAYWQWQTSA-M
MW187.17 g/mol
LogP-0.64
Rot. Bonds4

About (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate

(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate (PubChem CID 54719417) has the molecular formula C8H11O5- and a molecular weight of 187.17 g/mol. Its IUPAC name is (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate
PubChem CID54719417
Molecular FormulaC8H11O5-
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Name(Z)-1,4-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/b6-5-
InChIKeyJILRCVQYCFULEY-WAYWQWQTSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The IUPAC name of (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate (CID 54719417) is (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate.
What is the SMILES notation for (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The canonical SMILES for (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate is CCOC(=O)/C=C(\[O-])C(=O)OCC.
What is the InChIKey of (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
The InChIKey is JILRCVQYCFULEY-WAYWQWQTSA-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/b6-5-.
What are the key properties of (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate?
(Z)-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 (Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate is sourced from PubChem (CID 54719417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).