1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione

C13H21NO5 — CID 57146996

IUPAC1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)OC
InChIInChI=1S/C13H21NO5/c1-6-13(3,4)19-18-11(17-5)8-14-10(15)7-9(2)12(14)16/h7,11H,6,8H2,1-5H3
InChIKeyLEZYVPNZBFJOJQ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.41
Rot. Bonds7

About 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione

1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione (PubChem CID 57146996) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
PubChem CID57146996
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)OC
InChIInChI=1S/C13H21NO5/c1-6-13(3,4)19-18-11(17-5)8-14-10(15)7-9(2)12(14)16/h7,11H,6,8H2,1-5H3
InChIKeyLEZYVPNZBFJOJQ-UHFFFAOYSA-N
XLogP1.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione (CID 57146996) is 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione is CCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)OC.
What is the InChIKey of 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is LEZYVPNZBFJOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-6-13(3,4)19-18-11(17-5)8-14-10(15)7-9(2)12(14)16/h7,11H,6,8H2,1-5H3.
What are the key properties of 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 271.31 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 57146996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).