(E)-4-oxopent-2-enoic acid

C5H6O3 — CID 5363652

IUPAC(E)-4-oxopent-2-enoic acid
SMILESCC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+
InChIKeyXGTKSWVCNVUVHG-NSCUHMNNSA-N
MW114.10 g/mol
LogP0.22
Rot. Bonds2

About (E)-4-oxopent-2-enoic acid

(E)-4-oxopent-2-enoic acid (PubChem CID 5363652) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is (E)-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxopent-2-enoic acid
PubChem CID5363652
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name(E)-4-oxopent-2-enoic acid
SMILESCC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+
InChIKeyXGTKSWVCNVUVHG-NSCUHMNNSA-N
XLogP0.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-4-oxopent-2-enoic acid?
The IUPAC name of (E)-4-oxopent-2-enoic acid (CID 5363652) is (E)-4-oxopent-2-enoic acid.
What is the SMILES notation for (E)-4-oxopent-2-enoic acid?
The canonical SMILES for (E)-4-oxopent-2-enoic acid is CC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxopent-2-enoic acid?
The InChIKey is XGTKSWVCNVUVHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+.
What are the key properties of (E)-4-oxopent-2-enoic acid?
(E)-4-oxopent-2-enoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxopent-2-enoic acid is sourced from PubChem (CID 5363652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).