[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate

C54H84O6 — CID 134772932

About [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate (PubChem CID 134772932) has the molecular formula C54H84O6 and a molecular weight of 829.26 g/mol. Its IUPAC name is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• PubChem CID: 134772932
• Molecular Formula: C54H84O6
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.63
• IUPAC Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C/C=C/C=C/CC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C54H84O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-13,15-22,24,26,28-29,31,51H,4-6,14,23,25,27,30,32-50H2,1-3H3/b10-7+,11-8+,12-9+,16-13+,18-15+,20-17+,22-19+,24-21+,29-26+,31-28+
• InChIKey: VGCLHONIWXSULP-CXLDZXAXSA-N
• XLogP: 15.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	15.36
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 [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The IUPAC name of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate (CID 134772932) is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The canonical SMILES for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C/C=C/C=C/CC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The InChIKey is VGCLHONIWXSULP-CXLDZXAXSA-N. The full InChI is InChI=1S/C54H84O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-13,15-22,24,26,28-29,31,51H,4-6,14,23,25,27,30,32-50H2,1-3H3/b10-7+,11-8+,12-9+,16-13+,18-15+,20-17+,22-19+,24-21+,29-26+,31-28+.

What are the key properties of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate has a molecular weight of 829.26 g/mol, XLogP of 15.36, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (11E,13E,15E)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 134772932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).