(2E)-2-methoxyimino-3-phenylbutanoic acid

C11H13NO3 — CID 134988351

IUPAC(2E)-2-methoxyimino-3-phenylbutanoic acid
SMILESCO/N=C(/C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(9-6-4-3-5-7-9)10(11(13)14)12-15-2/h3-8H,1-2H3,(H,13,14)/b12-10+
InChIKeyJIAVQGOWWJCDSM-ZRDIBKRKSA-N
MW207.23 g/mol
LogP1.88
Rot. Bonds4

About (2E)-2-methoxyimino-3-phenylbutanoic acid

(2E)-2-methoxyimino-3-phenylbutanoic acid (PubChem CID 134988351) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2E)-2-methoxyimino-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-methoxyimino-3-phenylbutanoic acid
PubChem CID134988351
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(2E)-2-methoxyimino-3-phenylbutanoic acid
SMILESCO/N=C(/C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(9-6-4-3-5-7-9)10(11(13)14)12-15-2/h3-8H,1-2H3,(H,13,14)/b12-10+
InChIKeyJIAVQGOWWJCDSM-ZRDIBKRKSA-N
XLogP1.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-methoxyimino-3-phenylbutanoic acid?
The IUPAC name of (2E)-2-methoxyimino-3-phenylbutanoic acid (CID 134988351) is (2E)-2-methoxyimino-3-phenylbutanoic acid.
What is the SMILES notation for (2E)-2-methoxyimino-3-phenylbutanoic acid?
The canonical SMILES for (2E)-2-methoxyimino-3-phenylbutanoic acid is CO/N=C(/C(=O)O)C(C)c1ccccc1.
What is the InChIKey of (2E)-2-methoxyimino-3-phenylbutanoic acid?
The InChIKey is JIAVQGOWWJCDSM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(9-6-4-3-5-7-9)10(11(13)14)12-15-2/h3-8H,1-2H3,(H,13,14)/b12-10+.
What are the key properties of (2E)-2-methoxyimino-3-phenylbutanoic acid?
(2E)-2-methoxyimino-3-phenylbutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-3-phenylbutanoic acid is sourced from PubChem (CID 134988351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).