3-methylbutyl 2-iminohexanoate

C11H21NO2 — CID 141321391

IUPAC3-methylbutyl 2-iminohexanoate
SMILES[H]/N=C(\CCCC)C(=O)OCCC(C)C
InChIInChI=1S/C11H21NO2/c1-4-5-6-10(12)11(13)14-8-7-9(2)3/h9,12H,4-8H2,1-3H3/b12-10+
InChIKeyACPURLIRYZHRIM-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.79
Rot. Bonds7

About 3-methylbutyl 2-iminohexanoate

3-methylbutyl 2-iminohexanoate (PubChem CID 141321391) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-methylbutyl 2-iminohexanoate.

Molecular Properties

Compound Name3-methylbutyl 2-iminohexanoate
PubChem CID141321391
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-methylbutyl 2-iminohexanoate
SMILES[H]/N=C(\CCCC)C(=O)OCCC(C)C
InChIInChI=1S/C11H21NO2/c1-4-5-6-10(12)11(13)14-8-7-9(2)3/h9,12H,4-8H2,1-3H3/b12-10+
InChIKeyACPURLIRYZHRIM-ZRDIBKRKSA-N
XLogP2.79
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-methylbutyl 2-iminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-iminohexanoate?
The IUPAC name of 3-methylbutyl 2-iminohexanoate (CID 141321391) is 3-methylbutyl 2-iminohexanoate.
What is the SMILES notation for 3-methylbutyl 2-iminohexanoate?
The canonical SMILES for 3-methylbutyl 2-iminohexanoate is [H]/N=C(\CCCC)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-iminohexanoate?
The InChIKey is ACPURLIRYZHRIM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-6-10(12)11(13)14-8-7-9(2)3/h9,12H,4-8H2,1-3H3/b12-10+.
What are the key properties of 3-methylbutyl 2-iminohexanoate?
3-methylbutyl 2-iminohexanoate has a molecular weight of 199.29 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-iminohexanoate is sourced from PubChem (CID 141321391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).