[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C60H104O6 — CID 165299073

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 165299073) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 165299073
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16,18-21,23,25,27-29,31-32,57H,4-15,17,22,24,26,30,33-56H2,1-3H3/b19-16-,21-18-,23-20-,28-25-,31-27-,32-29-
• InChIKey: TVRUKHKNOMDFDZ-PZOPMJMISA-N
• XLogP: 18.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 165299073) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is TVRUKHKNOMDFDZ-PZOPMJMISA-N. The full InChI is InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16,18-21,23,25,27-29,31-32,57H,4-15,17,22,24,26,30,33-56H2,1-3H3/b19-16-,21-18-,23-20-,28-25-,31-27-,32-29-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 921.49 g/mol, XLogP of 18.60, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 165299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).