tert-butyl 3-(propan-2-yliminomethyl)hexanoate

C14H27NO2 — CID 121342887

IUPACtert-butyl 3-(propan-2-yliminomethyl)hexanoate
SMILESCCCC(/C=N/C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-7-8-12(10-15-11(2)3)9-13(16)17-14(4,5)6/h10-12H,7-9H2,1-6H3/b15-10+
InChIKeyLJNKSZQTBJKGHC-XNTDXEJSSA-N
MW241.38 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl 3-(propan-2-yliminomethyl)hexanoate

tert-butyl 3-(propan-2-yliminomethyl)hexanoate (PubChem CID 121342887) has the molecular formula C14H27NO2 and a molecular weight of 241.38 g/mol. Its IUPAC name is tert-butyl 3-(propan-2-yliminomethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 3-(propan-2-yliminomethyl)hexanoate
PubChem CID121342887
Molecular FormulaC14H27NO2
Molecular Weight241.38 g/mol
Exact Mass241.20
IUPAC Nametert-butyl 3-(propan-2-yliminomethyl)hexanoate
SMILESCCCC(/C=N/C(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-7-8-12(10-15-11(2)3)9-13(16)17-14(4,5)6/h10-12H,7-9H2,1-6H3/b15-10+
InChIKeyLJNKSZQTBJKGHC-XNTDXEJSSA-N
XLogP3.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(propan-2-yliminomethyl)hexanoate 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 tert-butyl 3-(propan-2-yliminomethyl)hexanoate?
The IUPAC name of tert-butyl 3-(propan-2-yliminomethyl)hexanoate (CID 121342887) is tert-butyl 3-(propan-2-yliminomethyl)hexanoate.
What is the SMILES notation for tert-butyl 3-(propan-2-yliminomethyl)hexanoate?
The canonical SMILES for tert-butyl 3-(propan-2-yliminomethyl)hexanoate is CCCC(/C=N/C(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(propan-2-yliminomethyl)hexanoate?
The InChIKey is LJNKSZQTBJKGHC-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H27NO2/c1-7-8-12(10-15-11(2)3)9-13(16)17-14(4,5)6/h10-12H,7-9H2,1-6H3/b15-10+.
What are the key properties of tert-butyl 3-(propan-2-yliminomethyl)hexanoate?
tert-butyl 3-(propan-2-yliminomethyl)hexanoate has a molecular weight of 241.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(propan-2-yliminomethyl)hexanoate is sourced from PubChem (CID 121342887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).