1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione

C45H75NO3 — CID 162061077

About 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione

1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione (PubChem CID 162061077) has the molecular formula C45H75NO3 and a molecular weight of 678.10 g/mol. Its IUPAC name is 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione
• PubChem CID: 162061077
• Molecular Formula: C45H75NO3
• Molecular Weight: 678.10 g/mol
• Exact Mass: 677.57
• IUPAC Name: 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C45H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(41-43(47)39-40-46-44(48)37-38-45(46)49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-38,42H,3-10,15-16,21-36,39-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: YCUHHSVNUXCSOO-MAZCIEHSSA-N
• XLogP: 13.28
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.10
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione?

The IUPAC name of 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione (CID 162061077) is 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione?

The InChIKey is YCUHHSVNUXCSOO-MAZCIEHSSA-N. The full InChI is InChI=1S/C45H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(41-43(47)39-40-46-44(48)37-38-45(46)49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-38,42H,3-10,15-16,21-36,39-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione?

1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione has a molecular weight of 678.10 g/mol, XLogP of 13.28, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(14Z,17Z)-5-[(9Z,12Z)-octadeca-9,12-dienyl]-3-oxotricosa-14,17-dienyl]pyrrole-2,5-dione is sourced from PubChem (CID 162061077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).