ethyl 3-pentyliminobutanoate

C11H21NO2 — CID 19796783

IUPACethyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-6-7-8-12-10(3)9-11(13)14-5-2/h4-9H2,1-3H3/b12-10+
InChIKeyNGZRXIRVJZCCBM-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds7

About ethyl 3-pentyliminobutanoate

ethyl 3-pentyliminobutanoate (PubChem CID 19796783) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 3-pentyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-pentyliminobutanoate
PubChem CID19796783
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C11H21NO2/c1-4-6-7-8-12-10(3)9-11(13)14-5-2/h4-9H2,1-3H3/b12-10+
InChIKeyNGZRXIRVJZCCBM-ZRDIBKRKSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
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 ethyl 3-pentyliminobutanoate?
The IUPAC name of ethyl 3-pentyliminobutanoate (CID 19796783) is ethyl 3-pentyliminobutanoate.
What is the SMILES notation for ethyl 3-pentyliminobutanoate?
The canonical SMILES for ethyl 3-pentyliminobutanoate is CCCCC/N=C(\C)CC(=O)OCC.
What is the InChIKey of ethyl 3-pentyliminobutanoate?
The InChIKey is NGZRXIRVJZCCBM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-7-8-12-10(3)9-11(13)14-5-2/h4-9H2,1-3H3/b12-10+.
What are the key properties of ethyl 3-pentyliminobutanoate?
ethyl 3-pentyliminobutanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pentyliminobutanoate is sourced from PubChem (CID 19796783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).