[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C51H84O6 — CID 138155903

About [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138155903) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138155903
• Molecular Formula: C51H84O6
• Molecular Weight: 793.23 g/mol
• Exact Mass: 792.63
• IUPAC Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C51H84O6/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/h8-9,11-12,16-22,25,29,33,48H,4-7,10,13-15,23-24,26-28,30-32,34-47H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,25-22-,33-29-
• InChIKey: FUJKTKMPMKJITF-FCZNWVNOSA-N
• XLogP: 14.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.23
LogP ≤ 5	14.86
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] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138155903) is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is FUJKTKMPMKJITF-FCZNWVNOSA-N. The full InChI is InChI=1S/C51H84O6/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/h8-9,11-12,16-22,25,29,33,48H,4-7,10,13-15,23-24,26-28,30-32,34-47H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,25-22-,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] (10Z,12Z)-octadeca-10,12-dienoate?

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 793.23 g/mol, XLogP of 14.86, 40 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] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138155903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).