methyl 6-(2,2-dimethylpropanoylimino)hexanoate

C12H21NO3 — CID 134433795

IUPACmethyl 6-(2,2-dimethylpropanoylimino)hexanoate
SMILESCOC(=O)CCCC/C=N/C(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(15)13-9-7-5-6-8-10(14)16-4/h9H,5-8H2,1-4H3/b13-9+
InChIKeyZVYRSGGOQMIDPR-UKTHLTGXSA-N
MW227.30 g/mol
LogP2.36
Rot. Bonds5

About methyl 6-(2,2-dimethylpropanoylimino)hexanoate

methyl 6-(2,2-dimethylpropanoylimino)hexanoate (PubChem CID 134433795) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 6-(2,2-dimethylpropanoylimino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethylpropanoylimino)hexanoate
PubChem CID134433795
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 6-(2,2-dimethylpropanoylimino)hexanoate
SMILESCOC(=O)CCCC/C=N/C(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(15)13-9-7-5-6-8-10(14)16-4/h9H,5-8H2,1-4H3/b13-9+
InChIKeyZVYRSGGOQMIDPR-UKTHLTGXSA-N
XLogP2.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.36
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-(2,2-dimethylpropanoylimino)hexanoate?
The IUPAC name of methyl 6-(2,2-dimethylpropanoylimino)hexanoate (CID 134433795) is methyl 6-(2,2-dimethylpropanoylimino)hexanoate.
What is the SMILES notation for methyl 6-(2,2-dimethylpropanoylimino)hexanoate?
The canonical SMILES for methyl 6-(2,2-dimethylpropanoylimino)hexanoate is COC(=O)CCCC/C=N/C(=O)C(C)(C)C.
What is the InChIKey of methyl 6-(2,2-dimethylpropanoylimino)hexanoate?
The InChIKey is ZVYRSGGOQMIDPR-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)11(15)13-9-7-5-6-8-10(14)16-4/h9H,5-8H2,1-4H3/b13-9+.
What are the key properties of methyl 6-(2,2-dimethylpropanoylimino)hexanoate?
methyl 6-(2,2-dimethylpropanoylimino)hexanoate has a molecular weight of 227.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethylpropanoylimino)hexanoate is sourced from PubChem (CID 134433795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).