methyl 3-hexyliminobutanoate

C11H21NO2 — CID 19796799

IUPACmethyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(2)9-11(13)14-3/h4-9H2,1-3H3/b12-10+
InChIKeyNKIPYTHUXSMLAJ-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds7

About methyl 3-hexyliminobutanoate

methyl 3-hexyliminobutanoate (PubChem CID 19796799) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 3-hexyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-hexyliminobutanoate
PubChem CID19796799
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(2)9-11(13)14-3/h4-9H2,1-3H3/b12-10+
InChIKeyNKIPYTHUXSMLAJ-ZRDIBKRKSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hexyliminobutanoate 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 methyl 3-hexyliminobutanoate?
The IUPAC name of methyl 3-hexyliminobutanoate (CID 19796799) is methyl 3-hexyliminobutanoate.
What is the SMILES notation for methyl 3-hexyliminobutanoate?
The canonical SMILES for methyl 3-hexyliminobutanoate is CCCCCC/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-hexyliminobutanoate?
The InChIKey is NKIPYTHUXSMLAJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(2)9-11(13)14-3/h4-9H2,1-3H3/b12-10+.
What are the key properties of methyl 3-hexyliminobutanoate?
methyl 3-hexyliminobutanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hexyliminobutanoate is sourced from PubChem (CID 19796799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).