2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C39H68O5 — CID 87104941

About 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 87104941) has the molecular formula C39H68O5 and a molecular weight of 616.97 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 87104941
• Molecular Formula: C39H68O5
• Molecular Weight: 616.97 g/mol
• Exact Mass: 616.51
• IUPAC Name: 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)OOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C39H68O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-44-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,37H,4-11,16-17,22-36H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: DZULOPUNVIQWAF-QYCRHRGJSA-N
• XLogP: 12.02
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.97
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 87104941) is 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)OOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DZULOPUNVIQWAF-QYCRHRGJSA-N. The full InChI is InChI=1S/C39H68O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-44-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,37H,4-11,16-17,22-36H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 616.97 g/mol, XLogP of 12.02, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 87104941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).