1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione

C12H19NO3 — CID 168832685

IUPAC1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione
SMILESCC(C)CCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO3/c1-10(2)4-3-8-16-9-7-13-11(14)5-6-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyXMEQBWXXQXQZQI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds7

About 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione

1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione (PubChem CID 168832685) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione
PubChem CID168832685
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione
SMILESCC(C)CCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO3/c1-10(2)4-3-8-16-9-7-13-11(14)5-6-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyXMEQBWXXQXQZQI-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione (CID 168832685) is 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione is CC(C)CCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione?
The InChIKey is XMEQBWXXQXQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(2)4-3-8-16-9-7-13-11(14)5-6-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione?
1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpentoxy)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 168832685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).