3-ethyliminopropyl propanoate

C8H15NO2 — CID 175881017

IUPAC3-ethyliminopropyl propanoate
SMILESCC/N=C/CCOC(=O)CC
InChIInChI=1S/C8H15NO2/c1-3-8(10)11-7-5-6-9-4-2/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyVLWFWQFDMIGERA-RMKNXTFCSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds5

About 3-ethyliminopropyl propanoate

3-ethyliminopropyl propanoate (PubChem CID 175881017) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-ethyliminopropyl propanoate.

Molecular Properties

Compound Name3-ethyliminopropyl propanoate
PubChem CID175881017
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-ethyliminopropyl propanoate
SMILESCC/N=C/CCOC(=O)CC
InChIInChI=1S/C8H15NO2/c1-3-8(10)11-7-5-6-9-4-2/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyVLWFWQFDMIGERA-RMKNXTFCSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyliminopropyl propanoate?
The IUPAC name of 3-ethyliminopropyl propanoate (CID 175881017) is 3-ethyliminopropyl propanoate.
What is the SMILES notation for 3-ethyliminopropyl propanoate?
The canonical SMILES for 3-ethyliminopropyl propanoate is CC/N=C/CCOC(=O)CC.
What is the InChIKey of 3-ethyliminopropyl propanoate?
The InChIKey is VLWFWQFDMIGERA-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-8(10)11-7-5-6-9-4-2/h6H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of 3-ethyliminopropyl propanoate?
3-ethyliminopropyl propanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyliminopropyl propanoate is sourced from PubChem (CID 175881017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).