(Z)-4-hydroxy-2-oxobut-3-enal

C4H4O3 — CID 5492050

IUPAC(Z)-4-hydroxy-2-oxobut-3-enal
SMILESO=CC(=O)/C=C\O
InChIInChI=1S/C4H4O3/c5-2-1-4(7)3-6/h1-3,5H/b2-1-
InChIKeyZLWNFOVEHWUAJI-UPHRSURJSA-N
MW100.07 g/mol
LogP-0.17
Rot. Bonds2

About (Z)-4-hydroxy-2-oxobut-3-enal

(Z)-4-hydroxy-2-oxobut-3-enal (PubChem CID 5492050) has the molecular formula C4H4O3 and a molecular weight of 100.07 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-oxobut-3-enal.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-oxobut-3-enal
PubChem CID5492050
Molecular FormulaC4H4O3
Molecular Weight100.07 g/mol
Exact Mass100.02
IUPAC Name(Z)-4-hydroxy-2-oxobut-3-enal
SMILESO=CC(=O)/C=C\O
InChIInChI=1S/C4H4O3/c5-2-1-4(7)3-6/h1-3,5H/b2-1-
InChIKeyZLWNFOVEHWUAJI-UPHRSURJSA-N
XLogP-0.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.07
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-4-hydroxy-2-oxobut-3-enal?
The IUPAC name of (Z)-4-hydroxy-2-oxobut-3-enal (CID 5492050) is (Z)-4-hydroxy-2-oxobut-3-enal.
What is the SMILES notation for (Z)-4-hydroxy-2-oxobut-3-enal?
The canonical SMILES for (Z)-4-hydroxy-2-oxobut-3-enal is O=CC(=O)/C=C\O.
What is the InChIKey of (Z)-4-hydroxy-2-oxobut-3-enal?
The InChIKey is ZLWNFOVEHWUAJI-UPHRSURJSA-N. The full InChI is InChI=1S/C4H4O3/c5-2-1-4(7)3-6/h1-3,5H/b2-1-.
What are the key properties of (Z)-4-hydroxy-2-oxobut-3-enal?
(Z)-4-hydroxy-2-oxobut-3-enal has a molecular weight of 100.07 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-oxobut-3-enal is sourced from PubChem (CID 5492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).