ethyl 3-cyclohexyliminobutanoate

C12H21NO2 — CID 19796784

IUPACethyl 3-cyclohexyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3/b13-10+
InChIKeyHCAXGPBKNJWRBG-JLHYYAGUSA-N
MW211.30 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-cyclohexyliminobutanoate

ethyl 3-cyclohexyliminobutanoate (PubChem CID 19796784) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 3-cyclohexyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyliminobutanoate
PubChem CID19796784
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 3-cyclohexyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3/b13-10+
InChIKeyHCAXGPBKNJWRBG-JLHYYAGUSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclohexyliminobutanoate 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 ethyl 3-cyclohexyliminobutanoate?
The IUPAC name of ethyl 3-cyclohexyliminobutanoate (CID 19796784) is ethyl 3-cyclohexyliminobutanoate.
What is the SMILES notation for ethyl 3-cyclohexyliminobutanoate?
The canonical SMILES for ethyl 3-cyclohexyliminobutanoate is CCOC(=O)C/C(C)=N/C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyliminobutanoate?
The InChIKey is HCAXGPBKNJWRBG-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3/b13-10+.
What are the key properties of ethyl 3-cyclohexyliminobutanoate?
ethyl 3-cyclohexyliminobutanoate has a molecular weight of 211.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyliminobutanoate is sourced from PubChem (CID 19796784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).