1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione

C22H37NO2 — CID 45483976

IUPAC1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h9-10,18-19H,2-8,11-17,20H2,1H3/b10-9-
InChIKeyZHLBWRSSJDVQPY-KTKRTIGZSA-N
MW347.54 g/mol
LogP5.95
Rot. Bonds16

About 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione

1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione (PubChem CID 45483976) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
PubChem CID45483976
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h9-10,18-19H,2-8,11-17,20H2,1H3/b10-9-
InChIKeyZHLBWRSSJDVQPY-KTKRTIGZSA-N
XLogP5.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
CID 10999431
N-Arachidonylmaleimide
CID 25021164
(2E,4E)-1-(Piperidin-1-yl)tetradeca-2,4-dien-1-one
CID 11130083
Pipercitine
CID 12575258
2-Decen-1-one, 1-(1-piperidinyl)-, (2E)-
CID 10966538
Pipereicosalidine
CID 101634668
1-[(E)-2-Hexadecenoyl]piperidine
CID 53253850
Octyl Maleimide
CID 512829
(2E,4E)-1-(Pyrrolidin-1-yl)tetradeca-2,4-dien-1-one
CID 10923868
N-Nonylmaleimide
CID 512831
1-Hexadecylpyrrole-2,5-dione
CID 4526314
1-[(E)-2-Tetradecenoyl]piperidine
CID 91715829

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione (CID 45483976) is 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione is CCCCCCCC/C=C\CCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
The InChIKey is ZHLBWRSSJDVQPY-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(23)25/h9-10,18-19H,2-8,11-17,20H2,1H3/b10-9-.
What are the key properties of 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione?
1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione has a molecular weight of 347.54 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 45483976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).