1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione

C14H23NO5 — CID 56980024

IUPAC1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CCN1C(=O)C=C(C)C1=O)OC
InChIInChI=1S/C14H23NO5/c1-6-14(3,4)20-19-12(18-5)7-8-15-11(16)9-10(2)13(15)17/h9,12H,6-8H2,1-5H3
InChIKeyCTTKXXGNBCSCDX-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.80
Rot. Bonds8

About 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione

1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione (PubChem CID 56980024) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione
PubChem CID56980024
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CCN1C(=O)C=C(C)C1=O)OC
InChIInChI=1S/C14H23NO5/c1-6-14(3,4)20-19-12(18-5)7-8-15-11(16)9-10(2)13(15)17/h9,12H,6-8H2,1-5H3
InChIKeyCTTKXXGNBCSCDX-UHFFFAOYSA-N
XLogP1.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione (CID 56980024) is 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione is CCC(C)(C)OOC(CCN1C(=O)C=C(C)C1=O)OC.
What is the InChIKey of 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione?
The InChIKey is CTTKXXGNBCSCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-14(3,4)20-19-12(18-5)7-8-15-11(16)9-10(2)13(15)17/h9,12H,6-8H2,1-5H3.
What are the key properties of 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione?
1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione has a molecular weight of 285.34 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 56980024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).