methyl 6-tert-butyliminohexanoate

C11H21NO2 — CID 87184141

IUPACmethyl 6-tert-butyliminohexanoate
SMILESCOC(=O)CCCC/C=N/C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)12-9-7-5-6-8-10(13)14-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyIYUAVGBEBRPZPE-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds5

About methyl 6-tert-butyliminohexanoate

methyl 6-tert-butyliminohexanoate (PubChem CID 87184141) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 6-tert-butyliminohexanoate.

Molecular Properties

Compound Namemethyl 6-tert-butyliminohexanoate
PubChem CID87184141
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 6-tert-butyliminohexanoate
SMILESCOC(=O)CCCC/C=N/C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)12-9-7-5-6-8-10(13)14-4/h9H,5-8H2,1-4H3/b12-9+
InChIKeyIYUAVGBEBRPZPE-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 methyl 6-tert-butyliminohexanoate?
The IUPAC name of methyl 6-tert-butyliminohexanoate (CID 87184141) is methyl 6-tert-butyliminohexanoate.
What is the SMILES notation for methyl 6-tert-butyliminohexanoate?
The canonical SMILES for methyl 6-tert-butyliminohexanoate is COC(=O)CCCC/C=N/C(C)(C)C.
What is the InChIKey of methyl 6-tert-butyliminohexanoate?
The InChIKey is IYUAVGBEBRPZPE-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)12-9-7-5-6-8-10(13)14-4/h9H,5-8H2,1-4H3/b12-9+.
What are the key properties of methyl 6-tert-butyliminohexanoate?
methyl 6-tert-butyliminohexanoate 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 methyl 6-tert-butyliminohexanoate is sourced from PubChem (CID 87184141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).