(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid

C12H17NO4 — CID 21248870

IUPAC(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(14)10(11(15)16)13-17-12-5-2-9(3-6-12)4-7-12/h9H,2-7H2,1H3,(H,15,16)/b13-10+
InChIKeyURRCIOGCOMEIPF-JLHYYAGUSA-N
MW239.27 g/mol
LogP1.76
Rot. Bonds4

About (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid

(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid (PubChem CID 21248870) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid
PubChem CID21248870
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(14)10(11(15)16)13-17-12-5-2-9(3-6-12)4-7-12/h9H,2-7H2,1H3,(H,15,16)/b13-10+
InChIKeyURRCIOGCOMEIPF-JLHYYAGUSA-N
XLogP1.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid?
The IUPAC name of (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid (CID 21248870) is (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid is CC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)O.
What is the InChIKey of (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid?
The InChIKey is URRCIOGCOMEIPF-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)10(11(15)16)13-17-12-5-2-9(3-6-12)4-7-12/h9H,2-7H2,1H3,(H,15,16)/b13-10+.
What are the key properties of (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid?
(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid is sourced from PubChem (CID 21248870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).