1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione

C13H21NO2 — CID 123912604

IUPAC1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione
SMILESCC(C)(C)CC(C)(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C13H21NO2/c1-12(2,3)8-13(4,5)9-14-10(15)6-7-11(14)16/h6-7H,8-9H2,1-5H3
InChIKeyXHJNEESSAXGODT-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.37
Rot. Bonds3

About 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione

1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione (PubChem CID 123912604) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione
PubChem CID123912604
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione
SMILESCC(C)(C)CC(C)(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C13H21NO2/c1-12(2,3)8-13(4,5)9-14-10(15)6-7-11(14)16/h6-7H,8-9H2,1-5H3
InChIKeyXHJNEESSAXGODT-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,4,4-tetramethylpentyl)pyrrolidine-2,5-dione
CID 139478689
1-(2-methoxy-2-methylpropyl)pyrrole-2,5-dione
CID 91352575
1-(2,2-dimethylpropyl)-5-methylidenepyrrol-2-one
CID 167684364
5-(2,5-dioxopyrrol-1-yl)-2,2,4,4-tetramethyl-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]pentanamide
CID 177144711
formaldehyde;thiohydroxylamine;1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-dione
CID 165141180
1-(5-hydroxy-3,3-dimethylpentyl)pyrrole-2,5-dione
CID 67149618
1-[6-(2,5-dioxopyrrolidin-1-yl)-3,5,5-trimethylhexyl]pyrrole-2,5-dione
CID 155445430
2,2,4,4,6,6-hexamethylheptane
CID 2795065
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
1-(3-hydroxy-2,3-dimethylbutyl)pyrrole-2,5-dione
CID 121483270
1-(5-amino-3,5-dimethylhexan-3-yl)pyrrole-2,5-dione
CID 166780503
1-(4-amino-2,2,3-trifluoro-3-phosphanylbutyl)pyrrole-2,5-dione
CID 145018907

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione (CID 123912604) is 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione is CC(C)(C)CC(C)(C)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione?
The InChIKey is XHJNEESSAXGODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)8-13(4,5)9-14-10(15)6-7-11(14)16/h6-7H,8-9H2,1-5H3.
What are the key properties of 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione?
1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4,4-tetramethylpentyl)pyrrole-2,5-dione is sourced from PubChem (CID 123912604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).