2-(5-methylhexadecyl)isoindole-1,3-dione

C25H39NO2 — CID 70431675

IUPAC2-(5-methylhexadecyl)isoindole-1,3-dione
SMILESCCCCCCCCCCCC(C)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-16-21(2)17-14-15-20-26-24(27)22-18-12-13-19-23(22)25(26)28/h12-13,18-19,21H,3-11,14-17,20H2,1-2H3
InChIKeyJATYDTKJCYLEPU-UHFFFAOYSA-N
MW385.59 g/mol
LogP7.01
Rot. Bonds15

About 2-(5-methylhexadecyl)isoindole-1,3-dione

2-(5-methylhexadecyl)isoindole-1,3-dione (PubChem CID 70431675) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 2-(5-methylhexadecyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methylhexadecyl)isoindole-1,3-dione
PubChem CID70431675
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name2-(5-methylhexadecyl)isoindole-1,3-dione
SMILESCCCCCCCCCCCC(C)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-16-21(2)17-14-15-20-26-24(27)22-18-12-13-19-23(22)25(26)28/h12-13,18-19,21H,3-11,14-17,20H2,1-2H3
InChIKeyJATYDTKJCYLEPU-UHFFFAOYSA-N
XLogP7.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexadecyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-methylhexadecyl)isoindole-1,3-dione (CID 70431675) is 2-(5-methylhexadecyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-methylhexadecyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-methylhexadecyl)isoindole-1,3-dione is CCCCCCCCCCCC(C)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-methylhexadecyl)isoindole-1,3-dione?
The InChIKey is JATYDTKJCYLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-16-21(2)17-14-15-20-26-24(27)22-18-12-13-19-23(22)25(26)28/h12-13,18-19,21H,3-11,14-17,20H2,1-2H3.
What are the key properties of 2-(5-methylhexadecyl)isoindole-1,3-dione?
2-(5-methylhexadecyl)isoindole-1,3-dione has a molecular weight of 385.59 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexadecyl)isoindole-1,3-dione is sourced from PubChem (CID 70431675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).