ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate

C11H13NO4 — CID 88747005

IUPACethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate
SMILESCCOC(=O)C(O)/C(=N/O)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(14)10(13)9(12-15)8-6-4-3-5-7-8/h3-7,10,13,15H,2H2,1H3/b12-9+
InChIKeyKKRPTRCQGCNMEK-FMIVXFBMSA-N
MW223.23 g/mol
LogP0.79
Rot. Bonds4

About ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate

ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate (PubChem CID 88747005) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate
PubChem CID88747005
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate
SMILESCCOC(=O)C(O)/C(=N/O)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-16-11(14)10(13)9(12-15)8-6-4-3-5-7-8/h3-7,10,13,15H,2H2,1H3/b12-9+
InChIKeyKKRPTRCQGCNMEK-FMIVXFBMSA-N
XLogP0.79
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate?
The IUPAC name of ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate (CID 88747005) is ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate.
What is the SMILES notation for ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate?
The canonical SMILES for ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate is CCOC(=O)C(O)/C(=N/O)c1ccccc1.
What is the InChIKey of ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate?
The InChIKey is KKRPTRCQGCNMEK-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-16-11(14)10(13)9(12-15)8-6-4-3-5-7-8/h3-7,10,13,15H,2H2,1H3/b12-9+.
What are the key properties of ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate?
ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate has a molecular weight of 223.23 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-hydroxy-3-hydroxyimino-3-phenylpropanoate is sourced from PubChem (CID 88747005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).