3-(2-ethylhexyl)pyrrolidine-2,5-dione

C12H21NO2 — CID 172620709

IUPAC3-(2-ethylhexyl)pyrrolidine-2,5-dione
SMILESCCCCC(CC)CC1CC(=O)NC1=O
InChIInChI=1S/C12H21NO2/c1-3-5-6-9(4-2)7-10-8-11(14)13-12(10)15/h9-10H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyNAAXETGRSHZBBY-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.26
Rot. Bonds6

About 3-(2-ethylhexyl)pyrrolidine-2,5-dione

3-(2-ethylhexyl)pyrrolidine-2,5-dione (PubChem CID 172620709) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-(2-ethylhexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-ethylhexyl)pyrrolidine-2,5-dione
PubChem CID172620709
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-(2-ethylhexyl)pyrrolidine-2,5-dione
SMILESCCCCC(CC)CC1CC(=O)NC1=O
InChIInChI=1S/C12H21NO2/c1-3-5-6-9(4-2)7-10-8-11(14)13-12(10)15/h9-10H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyNAAXETGRSHZBBY-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
3-[2-(2,5-dioxopyrrolidin-3-yl)ethyl]pyrrolidine-2,5-dione
CID 154234423
3-(3-ethylheptylidene)pyrrolidine-2,5-dione
CID 140607684
3-(2-ethylhexyl)-2-methylcyclopentan-1-one
CID 64908527
(2S)-2-amino-3-[(3S)-2,5-dioxopyrrolidin-3-yl]propanoic acid
CID 10330059
(3S)-3-(aminomethyl)pyrrolidine-2,5-dione
CID 28605219
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
CID 139407148
3-amino-1-(2-ethylhexyl)azetidin-2-one
CID 107819375
8-(2,5-dioxopyrrolidin-3-yl)octanal
CID 141287345
azane;carbon dioxide;2-hydroxypentanenitrile;methane;3-propylpyrrolidine-2,5-dione
CID 159261355
3-(2-hexyldecyl)oxolane-2,5-dione
CID 90097441

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-ethylhexyl)pyrrolidine-2,5-dione (CID 172620709) is 3-(2-ethylhexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-ethylhexyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-ethylhexyl)pyrrolidine-2,5-dione is CCCCC(CC)CC1CC(=O)NC1=O.
What is the InChIKey of 3-(2-ethylhexyl)pyrrolidine-2,5-dione?
The InChIKey is NAAXETGRSHZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-6-9(4-2)7-10-8-11(14)13-12(10)15/h9-10H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-ethylhexyl)pyrrolidine-2,5-dione?
3-(2-ethylhexyl)pyrrolidine-2,5-dione has a molecular weight of 211.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 172620709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).