tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate

C15H27NO3 — CID 102239468

IUPACtert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate
SMILESCCCC/C(=C\C(C)=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-9-13(10-12(2)17)11-16(6)14(18)19-15(3,4)5/h10H,7-9,11H2,1-6H3/b13-10+
InChIKeyRKPDGLPVZGDGOT-JLHYYAGUSA-N
MW269.38 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate

tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate (PubChem CID 102239468) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate
PubChem CID102239468
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate
SMILESCCCC/C(=C\C(C)=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-9-13(10-12(2)17)11-16(6)14(18)19-15(3,4)5/h10H,7-9,11H2,1-6H3/b13-10+
InChIKeyRKPDGLPVZGDGOT-JLHYYAGUSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.56
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-[(2E)-2-(2-oxopropylidene)hexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate (CID 102239468) is tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate is CCCC/C(=C\C(C)=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate?
The InChIKey is RKPDGLPVZGDGOT-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-8-9-13(10-12(2)17)11-16(6)14(18)19-15(3,4)5/h10H,7-9,11H2,1-6H3/b13-10+.
What are the key properties of tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate?
tert-butyl N-methyl-N-[(2E)-2-(2-oxopropylidene)hexyl]carbamate has a molecular weight of 269.38 g/mol, XLogP of 3.56, 6 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-[(2E)-2-(2-oxopropylidene)hexyl]carbamate is sourced from PubChem (CID 102239468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).