(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate

C8H11O4- — CID 155618676

IUPAC(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)CC
InChIInChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3/p-1/b7-5-
InChIKeyOUXMMBFKIDQKRZ-ALCCZGGFSA-M
MW171.17 g/mol
LogP-0.23
Rot. Bonds4

About (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate

(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate (PubChem CID 155618676) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate
PubChem CID155618676
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)CC
InChIInChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3/p-1/b7-5-
InChIKeyOUXMMBFKIDQKRZ-ALCCZGGFSA-M
XLogP-0.23
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate?
The IUPAC name of (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate (CID 155618676) is (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate.
What is the SMILES notation for (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate?
The canonical SMILES for (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate is CCOC(=O)/C([O-])=C/C(=O)CC.
What is the InChIKey of (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate?
The InChIKey is OUXMMBFKIDQKRZ-ALCCZGGFSA-M. The full InChI is InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3/p-1/b7-5-.
What are the key properties of (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate?
(Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate has a molecular weight of 171.17 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-ethoxy-1,4-dioxohex-2-en-2-olate is sourced from PubChem (CID 155618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).