ethyl 3-propyliminobutanoate

C9H17NO2 — CID 118376093

IUPACethyl 3-propyliminobutanoate
SMILESCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+
InChIKeyUIOPONMFNOKHNT-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-propyliminobutanoate

ethyl 3-propyliminobutanoate (PubChem CID 118376093) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-propyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-propyliminobutanoate
PubChem CID118376093
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-propyliminobutanoate
SMILESCCC/N=C(\C)CC(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+
InChIKeyUIOPONMFNOKHNT-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
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-propyliminobutanoate?
The IUPAC name of ethyl 3-propyliminobutanoate (CID 118376093) is ethyl 3-propyliminobutanoate.
What is the SMILES notation for ethyl 3-propyliminobutanoate?
The canonical SMILES for ethyl 3-propyliminobutanoate is CCC/N=C(\C)CC(=O)OCC.
What is the InChIKey of ethyl 3-propyliminobutanoate?
The InChIKey is UIOPONMFNOKHNT-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+.
What are the key properties of ethyl 3-propyliminobutanoate?
ethyl 3-propyliminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propyliminobutanoate is sourced from PubChem (CID 118376093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).