[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate

C6H9NO4 — CID 87455015

IUPAC[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=N/O
InChIInChI=1S/C6H9NO4/c1-5(8)4-6(9)11-3-2-7-10/h2,10H,3-4H2,1H3/b7-2+
InChIKeyYSEZXCVUQOVSSB-FARCUNLSSA-N
MW159.14 g/mol
LogP-0.03
Rot. Bonds4

About [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate

[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate (PubChem CID 87455015) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate
PubChem CID87455015
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=N/O
InChIInChI=1S/C6H9NO4/c1-5(8)4-6(9)11-3-2-7-10/h2,10H,3-4H2,1H3/b7-2+
InChIKeyYSEZXCVUQOVSSB-FARCUNLSSA-N
XLogP-0.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate?
The IUPAC name of [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate (CID 87455015) is [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate.
What is the SMILES notation for [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate?
The canonical SMILES for [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate is CC(=O)CC(=O)OC/C=N/O.
What is the InChIKey of [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate?
The InChIKey is YSEZXCVUQOVSSB-FARCUNLSSA-N. The full InChI is InChI=1S/C6H9NO4/c1-5(8)4-6(9)11-3-2-7-10/h2,10H,3-4H2,1H3/b7-2+.
What are the key properties of [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate?
[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate has a molecular weight of 159.14 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-hydroxyiminoethyl] 3-oxobutanoate is sourced from PubChem (CID 87455015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).