4-ethyliminobutanal

C6H11NO — CID 21088079

IUPAC4-ethyliminobutanal
SMILESCC/N=C/CCC=O
InChIInChI=1S/C6H11NO/c1-2-7-5-3-4-6-8/h5-6H,2-4H2,1H3/b7-5+
InChIKeyJIGHXBPGLFRPTA-FNORWQNLSA-N
MW113.16 g/mol
LogP1.06
Rot. Bonds4

About 4-ethyliminobutanal

4-ethyliminobutanal (PubChem CID 21088079) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 4-ethyliminobutanal.

Molecular Properties

Compound Name4-ethyliminobutanal
PubChem CID21088079
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name4-ethyliminobutanal
SMILESCC/N=C/CCC=O
InChIInChI=1S/C6H11NO/c1-2-7-5-3-4-6-8/h5-6H,2-4H2,1H3/b7-5+
InChIKeyJIGHXBPGLFRPTA-FNORWQNLSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-ethyliminobutanal?
The IUPAC name of 4-ethyliminobutanal (CID 21088079) is 4-ethyliminobutanal.
What is the SMILES notation for 4-ethyliminobutanal?
The canonical SMILES for 4-ethyliminobutanal is CC/N=C/CCC=O.
What is the InChIKey of 4-ethyliminobutanal?
The InChIKey is JIGHXBPGLFRPTA-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO/c1-2-7-5-3-4-6-8/h5-6H,2-4H2,1H3/b7-5+.
What are the key properties of 4-ethyliminobutanal?
4-ethyliminobutanal has a molecular weight of 113.16 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyliminobutanal is sourced from PubChem (CID 21088079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).