(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate

C12H19NO4 — CID 134576769

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-4-5-8-12(2,3)11(16)17-13-9(14)6-7-10(13)15/h4-8H2,1-3H3
InChIKeyIJVVZLQPKYVSOV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.81
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate (PubChem CID 134576769) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate
PubChem CID134576769
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-4-5-8-12(2,3)11(16)17-13-9(14)6-7-10(13)15/h4-8H2,1-3H3
InChIKeyIJVVZLQPKYVSOV-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
CID 141487182
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
CID 177151692
(2,5-dioxopyrrolidin-1-yl) 2,2,4-trimethylpentanoate
CID 129106442
(2,5-dioxopyrrolidin-1-yl) 5-[ethyl(methyl)amino]-2,2,4,4-tetramethylpentanoate
CID 155214486
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate
CID 58918098
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
(3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
CID 177151691
1-(2,2-dimethylpropanoyl)pyrrolidine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 159060589
(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate
CID 10867564

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate (CID 134576769) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate?
The InChIKey is IJVVZLQPKYVSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-8-12(2,3)11(16)17-13-9(14)6-7-10(13)15/h4-8H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate has a molecular weight of 241.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethylhexanoate is sourced from PubChem (CID 134576769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).