2-methyliminoethyl butanoate

C7H13NO2 — CID 152541452

IUPAC2-methyliminoethyl butanoate
SMILESCCCC(=O)OC/C=N/C
InChIInChI=1S/C7H13NO2/c1-3-4-7(9)10-6-5-8-2/h5H,3-4,6H2,1-2H3/b8-5+
InChIKeyYLPZNHNOEBNSHZ-VMPITWQZSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds4

About 2-methyliminoethyl butanoate

2-methyliminoethyl butanoate (PubChem CID 152541452) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-methyliminoethyl butanoate.

Molecular Properties

Compound Name2-methyliminoethyl butanoate
PubChem CID152541452
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-methyliminoethyl butanoate
SMILESCCCC(=O)OC/C=N/C
InChIInChI=1S/C7H13NO2/c1-3-4-7(9)10-6-5-8-2/h5H,3-4,6H2,1-2H3/b8-5+
InChIKeyYLPZNHNOEBNSHZ-VMPITWQZSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
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 2-methyliminoethyl butanoate?
The IUPAC name of 2-methyliminoethyl butanoate (CID 152541452) is 2-methyliminoethyl butanoate.
What is the SMILES notation for 2-methyliminoethyl butanoate?
The canonical SMILES for 2-methyliminoethyl butanoate is CCCC(=O)OC/C=N/C.
What is the InChIKey of 2-methyliminoethyl butanoate?
The InChIKey is YLPZNHNOEBNSHZ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-7(9)10-6-5-8-2/h5H,3-4,6H2,1-2H3/b8-5+.
What are the key properties of 2-methyliminoethyl butanoate?
2-methyliminoethyl butanoate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminoethyl butanoate is sourced from PubChem (CID 152541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).