propyl 3-ethyliminobutanoate

C9H17NO2 — CID 54218026

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

About propyl 3-ethyliminobutanoate

propyl 3-ethyliminobutanoate (PubChem CID 54218026) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propyl 3-ethyliminobutanoate.

Molecular Properties

Compound Namepropyl 3-ethyliminobutanoate
PubChem CID54218026
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropyl 3-ethyliminobutanoate
SMILESCCCOC(=O)C/C(C)=N/CC
InChIInChI=1S/C9H17NO2/c1-4-6-12-9(11)7-8(3)10-5-2/h4-7H2,1-3H3/b10-8+
InChIKeyQAOBYIKQJCYUNE-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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Related Compounds

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 329421
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946
Ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
CID 178130162
3-Methyl-3-(N-2-methoxycarbonylmethylencarboxy)ethyliminobutanoate
CID 581563
Methyl 3-methyliminobutanoate
CID 6933507
Ethyl 3-[3-(dimethylamino)propylimino]butanoate
CID 7058666
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
Ethyl 3-(methylimino)butanoate
CID 12399140
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Ethyl 2-methyliminobutanoate
CID 18322595

Frequently Asked Questions

What is the IUPAC name of propyl 3-ethyliminobutanoate?
The IUPAC name of propyl 3-ethyliminobutanoate (CID 54218026) is propyl 3-ethyliminobutanoate.
What is the SMILES notation for propyl 3-ethyliminobutanoate?
The canonical SMILES for propyl 3-ethyliminobutanoate is CCCOC(=O)C/C(C)=N/CC.
What is the InChIKey of propyl 3-ethyliminobutanoate?
The InChIKey is QAOBYIKQJCYUNE-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-12-9(11)7-8(3)10-5-2/h4-7H2,1-3H3/b10-8+.
What are the key properties of propyl 3-ethyliminobutanoate?
propyl 3-ethyliminobutanoate 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 propyl 3-ethyliminobutanoate is sourced from PubChem (CID 54218026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).