(Z)-4-ethoxy-4-oxobut-2-enoic acid

C6H8O4 — CID 5354457

IUPAC(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
InChIKeyXLYMOEINVGRTEX-ARJAWSKDSA-N
MW144.13 g/mol
LogP0.19
Rot. Bonds3

About (Z)-4-ethoxy-4-oxobut-2-enoic acid

(Z)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 5354457) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID5354457
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
InChIKeyXLYMOEINVGRTEX-ARJAWSKDSA-N
XLogP0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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?
The IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid (CID 5354457) is (Z)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is XLYMOEINVGRTEX-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-.
What are the key properties of (Z)-4-ethoxy-4-oxobut-2-enoic acid?
(Z)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).