(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate

C12H16O6 — CID 88751210

IUPAC(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate
SMILESCCOC(=O)/C=C\C(=O)O.COC(=O)C1=CCC1
InChIInChI=1S/C6H8O4.C6H8O2/c1-2-10-6(9)4-3-5(7)8;1-8-6(7)5-3-2-4-5/h3-4H,2H2,1H3,(H,7,8);3H,2,4H2,1H3/b4-3-;
InChIKeyLKBIQJXCJVGERQ-LNKPDPKZSA-N
MW256.25 g/mol
LogP1.07
Rot. Bonds4

About (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate

(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate (PubChem CID 88751210) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate
PubChem CID88751210
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate
SMILESCCOC(=O)/C=C\C(=O)O.COC(=O)C1=CCC1
InChIInChI=1S/C6H8O4.C6H8O2/c1-2-10-6(9)4-3-5(7)8;1-8-6(7)5-3-2-4-5/h3-4H,2H2,1H3,(H,7,8);3H,2,4H2,1H3/b4-3-;
InChIKeyLKBIQJXCJVGERQ-LNKPDPKZSA-N
XLogP1.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate?
The IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate (CID 88751210) is (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate.
What is the SMILES notation for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate?
The canonical SMILES for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate is CCOC(=O)/C=C\C(=O)O.COC(=O)C1=CCC1.
What is the InChIKey of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate?
The InChIKey is LKBIQJXCJVGERQ-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.C6H8O2/c1-2-10-6(9)4-3-5(7)8;1-8-6(7)5-3-2-4-5/h3-4H,2H2,1H3,(H,7,8);3H,2,4H2,1H3/b4-3-;.
What are the key properties of (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate?
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl cyclobutene-1-carboxylate is sourced from PubChem (CID 88751210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).