3-methyliminobutyl propanoate

C8H15NO2 — CID 58544166

IUPAC3-methyliminobutyl propanoate
SMILESCCC(=O)OCC/C(C)=N/C
InChIInChI=1S/C8H15NO2/c1-4-8(10)11-6-5-7(2)9-3/h4-6H2,1-3H3/b9-7+
InChIKeyMPYNSRQHXRNBFO-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds4

About 3-methyliminobutyl propanoate

3-methyliminobutyl propanoate (PubChem CID 58544166) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-methyliminobutyl propanoate.

Molecular Properties

Compound Name3-methyliminobutyl propanoate
PubChem CID58544166
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-methyliminobutyl propanoate
SMILESCCC(=O)OCC/C(C)=N/C
InChIInChI=1S/C8H15NO2/c1-4-8(10)11-6-5-7(2)9-3/h4-6H2,1-3H3/b9-7+
InChIKeyMPYNSRQHXRNBFO-VQHVLOKHSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
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 3-methyliminobutyl propanoate?
The IUPAC name of 3-methyliminobutyl propanoate (CID 58544166) is 3-methyliminobutyl propanoate.
What is the SMILES notation for 3-methyliminobutyl propanoate?
The canonical SMILES for 3-methyliminobutyl propanoate is CCC(=O)OCC/C(C)=N/C.
What is the InChIKey of 3-methyliminobutyl propanoate?
The InChIKey is MPYNSRQHXRNBFO-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-8(10)11-6-5-7(2)9-3/h4-6H2,1-3H3/b9-7+.
What are the key properties of 3-methyliminobutyl propanoate?
3-methyliminobutyl propanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminobutyl propanoate is sourced from PubChem (CID 58544166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).