tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate

C13H23NO3 — CID 135175953

IUPACtert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate
SMILESCC(C)C(=O)/C=C/CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h7-8,10H,9H2,1-6H3/b8-7+
InChIKeyOKEKWGYTKMPILU-BQYQJAHWSA-N
MW241.33 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate

tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate (PubChem CID 135175953) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate
PubChem CID135175953
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate
SMILESCC(C)C(=O)/C=C/CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h7-8,10H,9H2,1-6H3/b8-7+
InChIKeyOKEKWGYTKMPILU-BQYQJAHWSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate (CID 135175953) is tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate is CC(C)C(=O)/C=C/CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate?
The InChIKey is OKEKWGYTKMPILU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h7-8,10H,9H2,1-6H3/b8-7+.
What are the key properties of tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate?
tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(E)-5-methyl-4-oxohex-2-enyl]carbamate is sourced from PubChem (CID 135175953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).