tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate

C14H27NO2 — CID 59249337

IUPACtert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate
SMILESCC(C)C(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)14(6,7)8-9-15-10-12(16)17-13(3,4)5/h9,11H,8,10H2,1-7H3/b15-9+
InChIKeyOPLOXDVMXSUZDH-OQLLNIDSSA-N
MW241.37 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate

tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate (PubChem CID 59249337) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate
PubChem CID59249337
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate
SMILESCC(C)C(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)14(6,7)8-9-15-10-12(16)17-13(3,4)5/h9,11H,8,10H2,1-7H3/b15-9+
InChIKeyOPLOXDVMXSUZDH-OQLLNIDSSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
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 2-(3,3,4-trimethylpentylideneamino)acetate?
The IUPAC name of tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate (CID 59249337) is tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate is CC(C)C(C)(C)C/C=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate?
The InChIKey is OPLOXDVMXSUZDH-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)14(6,7)8-9-15-10-12(16)17-13(3,4)5/h9,11H,8,10H2,1-7H3/b15-9+.
What are the key properties of tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate?
tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate has a molecular weight of 241.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3,4-trimethylpentylideneamino)acetate is sourced from PubChem (CID 59249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).