tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate

C11H19NO3 — CID 5365156

IUPACtert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate
SMILESCC(=O)/C=C/C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(6-7-9(2)13)12-10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,14)/b7-6+
InChIKeyCOOBZXUQFWWYSU-VOTSOKGWSA-N
MW213.28 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate

tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate (PubChem CID 5365156) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate
PubChem CID5365156
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate
SMILESCC(=O)/C=C/C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(6-7-9(2)13)12-10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,14)/b7-6+
InChIKeyCOOBZXUQFWWYSU-VOTSOKGWSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-[(E)-5-oxohex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate (CID 5365156) is tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate is CC(=O)/C=C/C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate?
The InChIKey is COOBZXUQFWWYSU-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(6-7-9(2)13)12-10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,14)/b7-6+.
What are the key properties of tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate?
tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-oxohex-3-en-2-yl]carbamate is sourced from PubChem (CID 5365156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).