1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione

C20H35NO6 — CID 57198051

IUPAC1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(C)(CCCN1C(=O)C=C(C)C1=O)OOC(C)(C)CC
InChIInChI=1S/C20H35NO6/c1-9-18(4,5)24-26-20(8,27-25-19(6,7)10-2)12-11-13-21-16(22)14-15(3)17(21)23/h14H,9-13H2,1-8H3
InChIKeyARTYKDICPPKOBH-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.07
Rot. Bonds12

About 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione

1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione (PubChem CID 57198051) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione
PubChem CID57198051
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Name1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(C)(CCCN1C(=O)C=C(C)C1=O)OOC(C)(C)CC
InChIInChI=1S/C20H35NO6/c1-9-18(4,5)24-26-20(8,27-25-19(6,7)10-2)12-11-13-21-16(22)14-15(3)17(21)23/h14H,9-13H2,1-8H3
InChIKeyARTYKDICPPKOBH-UHFFFAOYSA-N
XLogP4.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione (CID 57198051) is 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione is CCC(C)(C)OOC(C)(CCCN1C(=O)C=C(C)C1=O)OOC(C)(C)CC.
What is the InChIKey of 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione?
The InChIKey is ARTYKDICPPKOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6/c1-9-18(4,5)24-26-20(8,27-25-19(6,7)10-2)12-11-13-21-16(22)14-15(3)17(21)23/h14H,9-13H2,1-8H3.
What are the key properties of 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione?
1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione has a molecular weight of 385.50 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 57198051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).