3-octadecylpyrrole-2,5-dione

C22H39NO2 — CID 19810759

IUPAC3-octadecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h19H,2-18H2,1H3,(H,23,24,25)
InChIKeyBLHDYAXSQWGYSM-UHFFFAOYSA-N
MW349.56 g/mol
LogP6.22
Rot. Bonds17

About 3-octadecylpyrrole-2,5-dione

3-octadecylpyrrole-2,5-dione (PubChem CID 19810759) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-octadecylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-octadecylpyrrole-2,5-dione
PubChem CID19810759
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name3-octadecylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h19H,2-18H2,1H3,(H,23,24,25)
InChIKeyBLHDYAXSQWGYSM-UHFFFAOYSA-N
XLogP6.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylcyclopentene-1-carboxamide
CID 15647929
Cyclohexylmaleimide
CID 19810763
Butylmaleimide
CID 21880474
Propyl maleimide
CID 21880478
Octylmaleimide
CID 21880496
Hexylmaleimide
CID 21880509
Hexamethylene-bis-maleimide
CID 22989081
3-Icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione
CID 90812510
3-Dodecyl-1-octadec-9-enoylpyrrole-2,5-dione
CID 105580
2,5-Pyrrolidinedione, 3-(dodecen-1-yl)-1-[(9Z)-1-oxo-9-octadecen-1-yl]-
CID 6437122
3-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)pyrrole-2,5-dione
CID 87178123
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)pyrrole-2,5-dione
CID 87178250

Frequently Asked Questions

What is the IUPAC name of 3-octadecylpyrrole-2,5-dione?
The IUPAC name of 3-octadecylpyrrole-2,5-dione (CID 19810759) is 3-octadecylpyrrole-2,5-dione.
What is the SMILES notation for 3-octadecylpyrrole-2,5-dione?
The canonical SMILES for 3-octadecylpyrrole-2,5-dione is CCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O.
What is the InChIKey of 3-octadecylpyrrole-2,5-dione?
The InChIKey is BLHDYAXSQWGYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(24)23-22(20)25/h19H,2-18H2,1H3,(H,23,24,25).
What are the key properties of 3-octadecylpyrrole-2,5-dione?
3-octadecylpyrrole-2,5-dione has a molecular weight of 349.56 g/mol, XLogP of 6.22, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylpyrrole-2,5-dione is sourced from PubChem (CID 19810759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).