3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione

C24H33NO3 — CID 90812510

IUPAC3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C1=CC(=O)NC1=O
InChIInChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)21-20-23(27)25-24(21)28/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,27,28)
InChIKeyNUHNWXMYHHNJDP-UHFFFAOYSA-N
MW383.53 g/mol
LogP5.28
Rot. Bonds15

About 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione

3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione (PubChem CID 90812510) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione
PubChem CID90812510
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C1=CC(=O)NC1=O
InChIInChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)21-20-23(27)25-24(21)28/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,27,28)
InChIKeyNUHNWXMYHHNJDP-UHFFFAOYSA-N
XLogP5.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
octadeca-5,8,12-trienoic acid
CID 173410931
butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 161044709
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
CID 87290377
CID 87290377
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678

Frequently Asked Questions

What is the IUPAC name of 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione?
The IUPAC name of 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione (CID 90812510) is 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione.
What is the SMILES notation for 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione?
The canonical SMILES for 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione is CCCCCC=CCC=CCC=CCC=CCCCC(=O)C1=CC(=O)NC1=O.
What is the InChIKey of 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione?
The InChIKey is NUHNWXMYHHNJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)21-20-23(27)25-24(21)28/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,27,28).
What are the key properties of 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione?
3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione has a molecular weight of 383.53 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosa-5,8,11,14-tetraenoylpyrrole-2,5-dione is sourced from PubChem (CID 90812510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).