[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate

C67H122O6 — CID 134769204

About [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate

[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134769204) has the molecular formula C67H122O6 and a molecular weight of 1023.71 g/mol. Its IUPAC name is [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134769204
• Molecular Formula: C67H122O6
• Molecular Weight: 1023.71 g/mol
• Exact Mass: 1022.92
• IUPAC Name: [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,64H,4-15,17-18,20-24,31-63H2,1-3H3/b19-16+,28-25+,29-26+,30-27+/t64-/m1/s1
• InChIKey: TYLUSBNHZPDTOZ-NFUXQVFTSA-N
• XLogP: 21.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.71
LogP ≤ 5	21.77
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 [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134769204) is [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is TYLUSBNHZPDTOZ-NFUXQVFTSA-N. The full InChI is InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,64H,4-15,17-18,20-24,31-63H2,1-3H3/b19-16+,28-25+,29-26+,30-27+/t64-/m1/s1.

What are the key properties of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 1023.71 g/mol, XLogP of 21.77, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134769204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).