tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate

C12H21NO2 — CID 123400990

IUPACtert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate
SMILESC=CC(=CC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-7-10(8-2)9-13(6)11(14)15-12(3,4)5/h7-8H,1,9H2,2-6H3
InChIKeyWIFMBZRNEYQHDK-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate

tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate (PubChem CID 123400990) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate
PubChem CID123400990
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate
SMILESC=CC(=CC)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-7-10(8-2)9-13(6)11(14)15-12(3,4)5/h7-8H,1,9H2,2-6H3
InChIKeyWIFMBZRNEYQHDK-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate (CID 123400990) is tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate is C=CC(=CC)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate?
The InChIKey is WIFMBZRNEYQHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-7-10(8-2)9-13(6)11(14)15-12(3,4)5/h7-8H,1,9H2,2-6H3.
What are the key properties of tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate?
tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate has a molecular weight of 211.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethenylbut-2-enyl)-N-methylcarbamate is sourced from PubChem (CID 123400990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).