1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione

C24H31NO5 — CID 57005616

About 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione

1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione (PubChem CID 57005616) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 57005616
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
• SMILES: COCCCc1cccc(OOC2CC3CC(C2C)C3(C)C)c1N1C(=O)C=CC1=O
• InChI: InChI=1S/C24H31NO5/c1-15-18-13-17(24(18,2)3)14-20(15)30-29-19-9-5-7-16(8-6-12-28-4)23(19)25-21(26)10-11-22(25)27/h5,7,9-11,15,17-18,20H,6,8,12-14H2,1-4H3
• InChIKey: JRTDQWJTWDAHJQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione (CID 57005616) is 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione is COCCCc1cccc(OOC2CC3CC(C2C)C3(C)C)c1N1C(=O)C=CC1=O.

What is the InChIKey of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione?

The InChIKey is JRTDQWJTWDAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-15-18-13-17(24(18,2)3)14-20(15)30-29-19-9-5-7-16(8-6-12-28-4)23(19)25-21(26)10-11-22(25)27/h5,7,9-11,15,17-18,20H,6,8,12-14H2,1-4H3.

What are the key properties of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione?

1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione has a molecular weight of 413.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 57005616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).