[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate

C19H31NO4 — CID 23569650

IUPAC[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate
SMILESCC#CC(=O)OC1CC(C)(C)N(CCOO/C(C)=C/C)C(C)(C)C1
InChIInChI=1S/C19H31NO4/c1-8-10-17(21)23-16-13-18(4,5)20(19(6,7)14-16)11-12-22-24-15(3)9-2/h9,16H,11-14H2,1-7H3/b15-9+
InChIKeyPUOLRILTTSYWLU-OQLLNIDSSA-N
MW337.46 g/mol
LogP3.45
Rot. Bonds6

About [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate

[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate (PubChem CID 23569650) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate.

Molecular Properties

Compound Name[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate
PubChem CID23569650
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate
SMILESCC#CC(=O)OC1CC(C)(C)N(CCOO/C(C)=C/C)C(C)(C)C1
InChIInChI=1S/C19H31NO4/c1-8-10-17(21)23-16-13-18(4,5)20(19(6,7)14-16)11-12-22-24-15(3)9-2/h9,16H,11-14H2,1-7H3/b15-9+
InChIKeyPUOLRILTTSYWLU-OQLLNIDSSA-N
XLogP3.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate with MolForge

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Related Compounds

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) docosa-2,4,6,8,10,12,14,16,18,20-decaynoate
CID 20590965
(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
CID 139832038
2-(4-methoxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 4-oxopentanoate;molecular hydrogen
CID 159289923
bis(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2,2-diethylpropanedioate
CID 20512159
2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 4-methylhept-5-ynoate
CID 146366977
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) decanedioate;2-(4-methoxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 4-oxopentanoate
CID 91484074
[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate
CID 88841953
bis(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CID 141285450
10-oxo-10-(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl)oxydecanoic acid
CID 150087158
methane;[1-(methoxymethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 3-oxobutanoate
CID 157470228
bis(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl) propanedioate
CID 141308414
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate?
The IUPAC name of [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate (CID 23569650) is [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate.
What is the SMILES notation for [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate?
The canonical SMILES for [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate is CC#CC(=O)OC1CC(C)(C)N(CCOO/C(C)=C/C)C(C)(C)C1.
What is the InChIKey of [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate?
The InChIKey is PUOLRILTTSYWLU-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H31NO4/c1-8-10-17(21)23-16-13-18(4,5)20(19(6,7)14-16)11-12-22-24-15(3)9-2/h9,16H,11-14H2,1-7H3/b15-9+.
What are the key properties of [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate?
[1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate has a molecular weight of 337.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(E)-but-2-en-2-yl]peroxyethyl]-2,2,6,6-tetramethylpiperidin-4-yl] but-2-ynoate is sourced from PubChem (CID 23569650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).