tert-butyl 3-imino-5,5-dimethylhexanoate

C12H23NO2 — CID 90757860

IUPACtert-butyl 3-imino-5,5-dimethylhexanoate
SMILES[H]/N=C(/CC(=O)OC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-11(2,3)8-9(13)7-10(14)15-12(4,5)6/h13H,7-8H2,1-6H3/b13-9-
InChIKeyVOMUDDBIGPITRG-LCYFTJDESA-N
MW213.32 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 3-imino-5,5-dimethylhexanoate

tert-butyl 3-imino-5,5-dimethylhexanoate (PubChem CID 90757860) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 3-imino-5,5-dimethylhexanoate.

Molecular Properties

Compound Nametert-butyl 3-imino-5,5-dimethylhexanoate
PubChem CID90757860
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 3-imino-5,5-dimethylhexanoate
SMILES[H]/N=C(/CC(=O)OC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-11(2,3)8-9(13)7-10(14)15-12(4,5)6/h13H,7-8H2,1-6H3/b13-9-
InChIKeyVOMUDDBIGPITRG-LCYFTJDESA-N
XLogP3.17
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-5,5-dimethylhexanoate?
The IUPAC name of tert-butyl 3-imino-5,5-dimethylhexanoate (CID 90757860) is tert-butyl 3-imino-5,5-dimethylhexanoate.
What is the SMILES notation for tert-butyl 3-imino-5,5-dimethylhexanoate?
The canonical SMILES for tert-butyl 3-imino-5,5-dimethylhexanoate is [H]/N=C(/CC(=O)OC(C)(C)C)CC(C)(C)C.
What is the InChIKey of tert-butyl 3-imino-5,5-dimethylhexanoate?
The InChIKey is VOMUDDBIGPITRG-LCYFTJDESA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)8-9(13)7-10(14)15-12(4,5)6/h13H,7-8H2,1-6H3/b13-9-.
What are the key properties of tert-butyl 3-imino-5,5-dimethylhexanoate?
tert-butyl 3-imino-5,5-dimethylhexanoate has a molecular weight of 213.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imino-5,5-dimethylhexanoate is sourced from PubChem (CID 90757860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).