ethyl 3-ethoxy-3-pentyliminopropanoate

C12H23NO3 — CID 87908147

IUPACethyl 3-ethoxy-3-pentyliminopropanoate
SMILESCCCCC/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-13-11(15-5-2)10-12(14)16-6-3/h4-10H2,1-3H3/b13-11-
InChIKeyQXBXISWTXCTSPJ-QBFSEMIESA-N
MW229.32 g/mol
LogP2.56
Rot. Bonds8

About ethyl 3-ethoxy-3-pentyliminopropanoate

ethyl 3-ethoxy-3-pentyliminopropanoate (PubChem CID 87908147) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-pentyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-pentyliminopropanoate
PubChem CID87908147
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 3-ethoxy-3-pentyliminopropanoate
SMILESCCCCC/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-13-11(15-5-2)10-12(14)16-6-3/h4-10H2,1-3H3/b13-11-
InChIKeyQXBXISWTXCTSPJ-QBFSEMIESA-N
XLogP2.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-ethoxy-3-pentyliminopropanoate 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-ethoxy-3-pentyliminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-pentyliminopropanoate (CID 87908147) is ethyl 3-ethoxy-3-pentyliminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-pentyliminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-pentyliminopropanoate is CCCCC/N=C(/CC(=O)OCC)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-pentyliminopropanoate?
The InChIKey is QXBXISWTXCTSPJ-QBFSEMIESA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-8-9-13-11(15-5-2)10-12(14)16-6-3/h4-10H2,1-3H3/b13-11-.
What are the key properties of ethyl 3-ethoxy-3-pentyliminopropanoate?
ethyl 3-ethoxy-3-pentyliminopropanoate has a molecular weight of 229.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-pentyliminopropanoate is sourced from PubChem (CID 87908147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).