tert-butyl 6-methyliminohexanoate

C11H21NO2 — CID 155178229

IUPACtert-butyl 6-methyliminohexanoate
SMILESC/N=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-6-5-7-9-12-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyDVMHRLMJBHNJPI-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl 6-methyliminohexanoate

tert-butyl 6-methyliminohexanoate (PubChem CID 155178229) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 6-methyliminohexanoate.

Molecular Properties

Compound Nametert-butyl 6-methyliminohexanoate
PubChem CID155178229
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 6-methyliminohexanoate
SMILESC/N=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-6-5-7-9-12-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyDVMHRLMJBHNJPI-FMIVXFBMSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyliminohexanoate?
The IUPAC name of tert-butyl 6-methyliminohexanoate (CID 155178229) is tert-butyl 6-methyliminohexanoate.
What is the SMILES notation for tert-butyl 6-methyliminohexanoate?
The canonical SMILES for tert-butyl 6-methyliminohexanoate is C/N=C/CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyliminohexanoate?
The InChIKey is DVMHRLMJBHNJPI-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-6-5-7-9-12-4/h9H,5-8H2,1-4H3/b12-9+.
What are the key properties of tert-butyl 6-methyliminohexanoate?
tert-butyl 6-methyliminohexanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyliminohexanoate is sourced from PubChem (CID 155178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).