1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione

C21H35NO2 — CID 18439142

IUPAC1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione
SMILESCCCCC1CC(N2C(=O)C=CC2=O)C(CCCC)C1CCCC
InChIInChI=1S/C21H35NO2/c1-4-7-10-16-15-19(22-20(23)13-14-21(22)24)18(12-9-6-3)17(16)11-8-5-2/h13-14,16-19H,4-12,15H2,1-3H3
InChIKeyKVPPKZFNFIKARO-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.10
Rot. Bonds10

About 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione

1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione (PubChem CID 18439142) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione
PubChem CID18439142
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione
SMILESCCCCC1CC(N2C(=O)C=CC2=O)C(CCCC)C1CCCC
InChIInChI=1S/C21H35NO2/c1-4-7-10-16-15-19(22-20(23)13-14-21(22)24)18(12-9-6-3)17(16)11-8-5-2/h13-14,16-19H,4-12,15H2,1-3H3
InChIKeyKVPPKZFNFIKARO-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione (CID 18439142) is 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione is CCCCC1CC(N2C(=O)C=CC2=O)C(CCCC)C1CCCC.
What is the InChIKey of 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione?
The InChIKey is KVPPKZFNFIKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-4-7-10-16-15-19(22-20(23)13-14-21(22)24)18(12-9-6-3)17(16)11-8-5-2/h13-14,16-19H,4-12,15H2,1-3H3.
What are the key properties of 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione?
1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione has a molecular weight of 333.52 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-tributylcyclopentyl)pyrrole-2,5-dione is sourced from PubChem (CID 18439142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).