1-(4,4-dipropoxybutyl)pyrrole-2,5-dione

C14H23NO4 — CID 89220234

IUPAC1-(4,4-dipropoxybutyl)pyrrole-2,5-dione
SMILESCCCOC(CCCN1C(=O)C=CC1=O)OCCC
InChIInChI=1S/C14H23NO4/c1-3-10-18-14(19-11-4-2)6-5-9-15-12(16)7-8-13(15)17/h7-8,14H,3-6,9-11H2,1-2H3
InChIKeyRXDJMWWKSVQQCF-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds10

About 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione

1-(4,4-dipropoxybutyl)pyrrole-2,5-dione (PubChem CID 89220234) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4,4-dipropoxybutyl)pyrrole-2,5-dione
PubChem CID89220234
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-(4,4-dipropoxybutyl)pyrrole-2,5-dione
SMILESCCCOC(CCCN1C(=O)C=CC1=O)OCCC
InChIInChI=1S/C14H23NO4/c1-3-10-18-14(19-11-4-2)6-5-9-15-12(16)7-8-13(15)17/h7-8,14H,3-6,9-11H2,1-2H3
InChIKeyRXDJMWWKSVQQCF-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-dipropoxybutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione (CID 89220234) is 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione is CCCOC(CCCN1C(=O)C=CC1=O)OCCC.
What is the InChIKey of 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione?
The InChIKey is RXDJMWWKSVQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-10-18-14(19-11-4-2)6-5-9-15-12(16)7-8-13(15)17/h7-8,14H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione?
1-(4,4-dipropoxybutyl)pyrrole-2,5-dione has a molecular weight of 269.34 g/mol, XLogP of 1.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dipropoxybutyl)pyrrole-2,5-dione is sourced from PubChem (CID 89220234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).