4-ethyliminobutanoic acid

C6H11NO2 — CID 59730619

IUPAC4-ethyliminobutanoic acid
SMILESCC/N=C/CCC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-7-5-3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)/b7-5+
InChIKeyBVKKSWOOJWESNX-FNORWQNLSA-N
MW129.16 g/mol
LogP0.94
Rot. Bonds4

About 4-ethyliminobutanoic acid

4-ethyliminobutanoic acid (PubChem CID 59730619) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-ethyliminobutanoic acid.

Molecular Properties

Compound Name4-ethyliminobutanoic acid
PubChem CID59730619
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-ethyliminobutanoic acid
SMILESCC/N=C/CCC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-7-5-3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)/b7-5+
InChIKeyBVKKSWOOJWESNX-FNORWQNLSA-N
XLogP0.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethyliminobutanoic acid?
The IUPAC name of 4-ethyliminobutanoic acid (CID 59730619) is 4-ethyliminobutanoic acid.
What is the SMILES notation for 4-ethyliminobutanoic acid?
The canonical SMILES for 4-ethyliminobutanoic acid is CC/N=C/CCC(=O)O.
What is the InChIKey of 4-ethyliminobutanoic acid?
The InChIKey is BVKKSWOOJWESNX-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-7-5-3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)/b7-5+.
What are the key properties of 4-ethyliminobutanoic acid?
4-ethyliminobutanoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyliminobutanoic acid is sourced from PubChem (CID 59730619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).