3-(2-methoxyethyliminomethyl)pentan-2-one

C9H17NO2 — CID 123932222

IUPAC3-(2-methoxyethyliminomethyl)pentan-2-one
SMILESCCC(/C=N/CCOC)C(C)=O
InChIInChI=1S/C9H17NO2/c1-4-9(8(2)11)7-10-5-6-12-3/h7,9H,4-6H2,1-3H3/b10-7+
InChIKeyXNDRVTUGSFDHBQ-JXMROGBWSA-N
MW171.24 g/mol
LogP1.32
Rot. Bonds6

About 3-(2-methoxyethyliminomethyl)pentan-2-one

3-(2-methoxyethyliminomethyl)pentan-2-one (PubChem CID 123932222) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(2-methoxyethyliminomethyl)pentan-2-one.

Molecular Properties

Compound Name3-(2-methoxyethyliminomethyl)pentan-2-one
PubChem CID123932222
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(2-methoxyethyliminomethyl)pentan-2-one
SMILESCCC(/C=N/CCOC)C(C)=O
InChIInChI=1S/C9H17NO2/c1-4-9(8(2)11)7-10-5-6-12-3/h7,9H,4-6H2,1-3H3/b10-7+
InChIKeyXNDRVTUGSFDHBQ-JXMROGBWSA-N
XLogP1.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethyliminomethyl)pentan-2-one 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 3-(2-methoxyethyliminomethyl)pentan-2-one?
The IUPAC name of 3-(2-methoxyethyliminomethyl)pentan-2-one (CID 123932222) is 3-(2-methoxyethyliminomethyl)pentan-2-one.
What is the SMILES notation for 3-(2-methoxyethyliminomethyl)pentan-2-one?
The canonical SMILES for 3-(2-methoxyethyliminomethyl)pentan-2-one is CCC(/C=N/CCOC)C(C)=O.
What is the InChIKey of 3-(2-methoxyethyliminomethyl)pentan-2-one?
The InChIKey is XNDRVTUGSFDHBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9(8(2)11)7-10-5-6-12-3/h7,9H,4-6H2,1-3H3/b10-7+.
What are the key properties of 3-(2-methoxyethyliminomethyl)pentan-2-one?
3-(2-methoxyethyliminomethyl)pentan-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyliminomethyl)pentan-2-one is sourced from PubChem (CID 123932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).