[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C71H118O6 — CID 165290968

About [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 165290968) has the molecular formula C71H118O6 and a molecular weight of 1067.72 g/mol. Its IUPAC name is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 165290968
• Molecular Formula: C71H118O6
• Molecular Weight: 1067.72 g/mol
• Exact Mass: 1066.89
• IUPAC Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,68H,4-6,9,13-14,18,22-23,29-30,35-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-
• InChIKey: RVVYFLPGSSRLNR-RCCGGAHTSA-N
• XLogP: 21.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.72
LogP ≤ 5	21.99
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 165290968) is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is RVVYFLPGSSRLNR-RCCGGAHTSA-N. The full InChI is InChI=1S/C71H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,68H,4-6,9,13-14,18,22-23,29-30,35-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-.

What are the key properties of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 1067.72 g/mol, XLogP of 21.99, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 165290968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).