[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

C51H80O6 — CID 138162934

About [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (PubChem CID 138162934) has the molecular formula C51H80O6 and a molecular weight of 789.20 g/mol. Its IUPAC name is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 138162934
• Molecular Formula: C51H80O6
• Molecular Weight: 789.20 g/mol
• Exact Mass: 788.60
• IUPAC Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C51H80O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7-13,16-22,25-26,29,33,48H,4-6,14-15,23-24,27-28,30-32,34-47H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,26-25-,33-29-
• InChIKey: GQECHYRVFWCZTE-WHDPBENMSA-N
• XLogP: 14.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.20
LogP ≤ 5	14.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (CID 138162934) is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is GQECHYRVFWCZTE-WHDPBENMSA-N. The full InChI is InChI=1S/C51H80O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7-13,16-22,25-26,29,33,48H,4-6,14-15,23-24,27-28,30-32,34-47H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,26-25-,33-29-.

What are the key properties of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 789.20 g/mol, XLogP of 14.41, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 138162934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).