2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate

C13H19NO6 — CID 54215487

IUPAC2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate
SMILESCCC(C)(C)OOC(=O)OCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H19NO6/c1-5-13(3,4)20-19-12(17)18-7-6-14-10(15)8-9(2)11(14)16/h8H,5-7H2,1-4H3
InChIKeyPYWWIUBGWFYYJH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.57
Rot. Bonds6

About 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate

2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate (PubChem CID 54215487) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate.

Molecular Properties

Compound Name2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate
PubChem CID54215487
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate
SMILESCCC(C)(C)OOC(=O)OCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H19NO6/c1-5-13(3,4)20-19-12(17)18-7-6-14-10(15)8-9(2)11(14)16/h8H,5-7H2,1-4H3
InChIKeyPYWWIUBGWFYYJH-UHFFFAOYSA-N
XLogP1.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate 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 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate?
The IUPAC name of 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate (CID 54215487) is 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate.
What is the SMILES notation for 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate?
The canonical SMILES for 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate is CCC(C)(C)OOC(=O)OCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate?
The InChIKey is PYWWIUBGWFYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-5-13(3,4)20-19-12(17)18-7-6-14-10(15)8-9(2)11(14)16/h8H,5-7H2,1-4H3.
What are the key properties of 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate?
2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate has a molecular weight of 285.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate is sourced from PubChem (CID 54215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).