1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione

C26H35NO5 — CID 57124258

IUPAC1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC2CC3CC(C2C)C3(C)C)c1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C26H35NO5/c1-15-16(2)25(29)27(24(15)28)23-18(10-8-12-30-6)9-7-11-21(23)31-32-22-14-19-13-20(17(22)3)26(19,4)5/h7,9,11,17,19-20,22H,8,10,12-14H2,1-6H3
InChIKeyYTZNJSMRESOWQT-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.86
Rot. Bonds8

About 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione

1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 57124258) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID57124258
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC2CC3CC(C2C)C3(C)C)c1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C26H35NO5/c1-15-16(2)25(29)27(24(15)28)23-18(10-8-12-30-6)9-7-11-21(23)31-32-22-14-19-13-20(17(22)3)26(19,4)5/h7,9,11,17,19-20,22H,8,10,12-14H2,1-6H3
InChIKeyYTZNJSMRESOWQT-UHFFFAOYSA-N
XLogP4.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[2-(3-Methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
CID 57005616
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]pyrrole-2,5-dione
CID 57041344
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 57085144
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione
CID 57147845
1-[2-(3-Methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3-methylpyrrole-2,5-dione
CID 57282796
1-[2-Propan-2-yl-3-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
CID 88380732
3-Methyl-1-[2-propan-2-yl-3-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
CID 88380985

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]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione (CID 57124258) is 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-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]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione is COCCCc1cccc(OOC2CC3CC(C2C)C3(C)C)c1N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is YTZNJSMRESOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-15-16(2)25(29)27(24(15)28)23-18(10-8-12-30-6)9-7-11-21(23)31-32-22-14-19-13-20(17(22)3)26(19,4)5/h7,9,11,17,19-20,22H,8,10,12-14H2,1-6H3.
What are the key properties of 1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[2-(3-methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 441.57 g/mol, XLogP of 4.86, 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]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 57124258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).