ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate

C12H13NO4 — CID 142752425

IUPACethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C/C(=N\O)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-17-11(14)8-10(13-16)12(15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3/b13-10+
InChIKeyQUYIAKXXYNSRLV-JLHYYAGUSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds5

About ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate

ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate (PubChem CID 142752425) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate
PubChem CID142752425
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C/C(=N\O)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-17-11(14)8-10(13-16)12(15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3/b13-10+
InChIKeyQUYIAKXXYNSRLV-JLHYYAGUSA-N
XLogP1.65
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Related Compounds

1-Phenyl-1,2-propanedione-2-oxime
CID 9566063
1,2-Propanedione, 1-phenyl-, 2-oxime
CID 6399024
Ethyl 4-oxo-4-phenylbutyrate
CID 80451
Benzenebutanoic acid, gamma-oxo-, methyl ester
CID 141190
1,2-Propanedione, 1-phenyl-, 2-(O-(ethoxycarbonyl)oxime)
CID 9576244
Isonitrosopropiophenone, (Z)-
CID 6398977
4-Oxo-4-phenylbutyric acid, butyl ester
CID 12510434
4-Oxo-4-phenylbutyric acid, decyl ester
CID 18004142
Acetic acid, benzoyldiazo-, ethyl ester
CID 605325
(2E)-2-methoxyimino-1-phenylpropan-1-one
CID 9568091
4-Oxo-4-phenylbutyric acid, pentyl ester
CID 15040238
4-Oxo-4-phenylbutyric acid, isobutyl ester
CID 91703622

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate (CID 142752425) is ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate is CCOC(=O)C/C(=N\O)C(=O)c1ccccc1.
What is the InChIKey of ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate?
The InChIKey is QUYIAKXXYNSRLV-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-11(14)8-10(13-16)12(15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3/b13-10+.
What are the key properties of ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate?
ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate has a molecular weight of 235.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 142752425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).