ethyl 5-iminopentanoate

C7H13NO2 — CID 54238217

IUPACethyl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OCC
InChIInChI=1S/C7H13NO2/c1-2-10-7(9)5-3-4-6-8/h6,8H,2-5H2,1H3/b8-6+
InChIKeyQOCCTAADPCJXMS-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds5

About ethyl 5-iminopentanoate

ethyl 5-iminopentanoate (PubChem CID 54238217) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 5-iminopentanoate.

Molecular Properties

Compound Nameethyl 5-iminopentanoate
PubChem CID54238217
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OCC
InChIInChI=1S/C7H13NO2/c1-2-10-7(9)5-3-4-6-8/h6,8H,2-5H2,1H3/b8-6+
InChIKeyQOCCTAADPCJXMS-SOFGYWHQSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
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 ethyl 5-iminopentanoate?
The IUPAC name of ethyl 5-iminopentanoate (CID 54238217) is ethyl 5-iminopentanoate.
What is the SMILES notation for ethyl 5-iminopentanoate?
The canonical SMILES for ethyl 5-iminopentanoate is [H]/N=C/CCCC(=O)OCC.
What is the InChIKey of ethyl 5-iminopentanoate?
The InChIKey is QOCCTAADPCJXMS-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-10-7(9)5-3-4-6-8/h6,8H,2-5H2,1H3/b8-6+.
What are the key properties of ethyl 5-iminopentanoate?
ethyl 5-iminopentanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iminopentanoate is sourced from PubChem (CID 54238217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).