[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

C71H122O6 — CID 165181175

About [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (PubChem CID 165181175) has the molecular formula C71H122O6 and a molecular weight of 1071.75 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• PubChem CID: 165181175
• Molecular Formula: C71H122O6
• Molecular Weight: 1071.75 g/mol
• Exact Mass: 1070.92
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-28,31-32,34-35,68H,4-6,8-9,11,13-14,17-18,20,22-23,29-30,33,36-67H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,28-26-,32-31-,35-34-
• InChIKey: ABVALJSBIGVJGY-PWRDLXQGSA-N
• XLogP: 22.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.75
LogP ≤ 5	22.44
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-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (CID 165181175) is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The InChIKey is ABVALJSBIGVJGY-PWRDLXQGSA-N. The full InChI is InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-28,31-32,34-35,68H,4-6,8-9,11,13-14,17-18,20,22-23,29-30,33,36-67H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,28-26-,32-31-,35-34-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate has a molecular weight of 1071.75 g/mol, XLogP of 22.44, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is sourced from PubChem (CID 165181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).