3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione

C19H33NO3 — CID 134506977

IUPAC3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione
SMILESCCCCCCC1CC(=O)N(C(C)(C)CC(C)(C)C(C)=O)C1=O
InChIInChI=1S/C19H33NO3/c1-7-8-9-10-11-15-12-16(22)20(17(15)23)19(5,6)13-18(3,4)14(2)21/h15H,7-13H2,1-6H3
InChIKeyXCUJAZQKIUASLM-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.12
Rot. Bonds9

About 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione

3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione (PubChem CID 134506977) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione
PubChem CID134506977
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione
SMILESCCCCCCC1CC(=O)N(C(C)(C)CC(C)(C)C(C)=O)C1=O
InChIInChI=1S/C19H33NO3/c1-7-8-9-10-11-15-12-16(22)20(17(15)23)19(5,6)13-18(3,4)14(2)21/h15H,7-13H2,1-6H3
InChIKeyXCUJAZQKIUASLM-UHFFFAOYSA-N
XLogP4.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-hydroxypyrrolidine-2,5-dione
CID 59622423
2-amino-6-(2,5-dioxo-3-tetracosylpyrrolidin-1-yl)hexanoic acid
CID 90369111
2-pentadecylcyclopropan-1-one
CID 70874004
N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
CID 155383633
1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 101132594
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 90684404
1-[2-[2-[2-[2-(2,5-dioxo-3-tetracontylpyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-octatriacontylpyrrolidine-2,5-dione
CID 101132520
3-dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione;octadecanoic acid
CID 24845441
2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
CID 155374910
4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2,2,4-trimethylpentanoyl iodide
CID 156889459
ethyl 2-[4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]oxy-2-methylpropanoate
CID 58420820
(3S)-3-dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrolidine-2,5-dione
CID 98053180

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione (CID 134506977) is 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione is CCCCCCC1CC(=O)N(C(C)(C)CC(C)(C)C(C)=O)C1=O.
What is the InChIKey of 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione?
The InChIKey is XCUJAZQKIUASLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-7-8-9-10-11-15-12-16(22)20(17(15)23)19(5,6)13-18(3,4)14(2)21/h15H,7-13H2,1-6H3.
What are the key properties of 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione?
3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione has a molecular weight of 323.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 134506977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).