4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid

C11H15NO4 — CID 79180990

IUPAC4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1C(=O)C(C)C(C)C1=O)C(=O)O
InChIInChI=1S/C11H15NO4/c1-6(11(15)16)4-5-12-9(13)7(2)8(3)10(12)14/h4,7-8H,5H2,1-3H3,(H,15,16)
InChIKeyWZLXPTKFDPEBHV-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.66
Rot. Bonds3

About 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid

4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 79180990) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid
PubChem CID79180990
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1C(=O)C(C)C(C)C1=O)C(=O)O
InChIInChI=1S/C11H15NO4/c1-6(11(15)16)4-5-12-9(13)7(2)8(3)10(12)14/h4,7-8H,5H2,1-3H3,(H,15,16)
InChIKeyWZLXPTKFDPEBHV-UHFFFAOYSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid (CID 79180990) is 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid is CC(=CCN1C(=O)C(C)C(C)C1=O)C(=O)O.
What is the InChIKey of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is WZLXPTKFDPEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6(11(15)16)4-5-12-9(13)7(2)8(3)10(12)14/h4,7-8H,5H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid?
4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 79180990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).