ethyl 3-ethyl-2-iminopentanoate

C9H17NO2 — CID 57118574

IUPACethyl 3-ethyl-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCC)C(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-7(5-2)8(10)9(11)12-6-3/h7,10H,4-6H2,1-3H3/b10-8-
InChIKeyWJIPCEJMPASFGM-NTMALXAHSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds5

About ethyl 3-ethyl-2-iminopentanoate

ethyl 3-ethyl-2-iminopentanoate (PubChem CID 57118574) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-ethyl-2-iminopentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-iminopentanoate
PubChem CID57118574
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-ethyl-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCC)C(CC)CC
InChIInChI=1S/C9H17NO2/c1-4-7(5-2)8(10)9(11)12-6-3/h7,10H,4-6H2,1-3H3/b10-8-
InChIKeyWJIPCEJMPASFGM-NTMALXAHSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-iminopentanoate?
The IUPAC name of ethyl 3-ethyl-2-iminopentanoate (CID 57118574) is ethyl 3-ethyl-2-iminopentanoate.
What is the SMILES notation for ethyl 3-ethyl-2-iminopentanoate?
The canonical SMILES for ethyl 3-ethyl-2-iminopentanoate is [H]/N=C(\C(=O)OCC)C(CC)CC.
What is the InChIKey of ethyl 3-ethyl-2-iminopentanoate?
The InChIKey is WJIPCEJMPASFGM-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7(5-2)8(10)9(11)12-6-3/h7,10H,4-6H2,1-3H3/b10-8-.
What are the key properties of ethyl 3-ethyl-2-iminopentanoate?
ethyl 3-ethyl-2-iminopentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-iminopentanoate is sourced from PubChem (CID 57118574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).