3-ethyl-2-methylimino-4-oxohexanoic acid

C9H15NO3 — CID 54544656

IUPAC3-ethyl-2-methylimino-4-oxohexanoic acid
SMILESCCC(=O)C(CC)/C(=N/C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6(7(11)5-2)8(10-3)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b10-8-
InChIKeyZFRLVUMJZOALMG-NTMALXAHSA-N
MW185.22 g/mol
LogP1.15
Rot. Bonds5

About 3-ethyl-2-methylimino-4-oxohexanoic acid

3-ethyl-2-methylimino-4-oxohexanoic acid (PubChem CID 54544656) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-ethyl-2-methylimino-4-oxohexanoic acid.

Molecular Properties

Compound Name3-ethyl-2-methylimino-4-oxohexanoic acid
PubChem CID54544656
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-ethyl-2-methylimino-4-oxohexanoic acid
SMILESCCC(=O)C(CC)/C(=N/C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6(7(11)5-2)8(10-3)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b10-8-
InChIKeyZFRLVUMJZOALMG-NTMALXAHSA-N
XLogP1.15
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylimino-4-oxohexanoic acid?
The IUPAC name of 3-ethyl-2-methylimino-4-oxohexanoic acid (CID 54544656) is 3-ethyl-2-methylimino-4-oxohexanoic acid.
What is the SMILES notation for 3-ethyl-2-methylimino-4-oxohexanoic acid?
The canonical SMILES for 3-ethyl-2-methylimino-4-oxohexanoic acid is CCC(=O)C(CC)/C(=N/C)C(=O)O.
What is the InChIKey of 3-ethyl-2-methylimino-4-oxohexanoic acid?
The InChIKey is ZFRLVUMJZOALMG-NTMALXAHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6(7(11)5-2)8(10-3)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b10-8-.
What are the key properties of 3-ethyl-2-methylimino-4-oxohexanoic acid?
3-ethyl-2-methylimino-4-oxohexanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylimino-4-oxohexanoic acid is sourced from PubChem (CID 54544656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).