2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate

C13H19NO4 — CID 59095446

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H19NO4/c1-5-8(2)13(17)18-7-6-14-11(15)9(3)10(4)12(14)16/h8H,5-7H2,1-4H3
InChIKeyIEXMIOUFSUDJSQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds5

About 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate (PubChem CID 59095446) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
PubChem CID59095446
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H19NO4/c1-5-8(2)13(17)18-7-6-14-11(15)9(3)10(4)12(14)16/h8H,5-7H2,1-4H3
InChIKeyIEXMIOUFSUDJSQ-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate (CID 59095446) is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
The InChIKey is IEXMIOUFSUDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-8(2)13(17)18-7-6-14-11(15)9(3)10(4)12(14)16/h8H,5-7H2,1-4H3.
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate?
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 59095446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).