[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C77H132O6 — CID 165197511

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165197511) has the molecular formula C77H132O6 and a molecular weight of 1153.90 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165197511
• Molecular Formula: C77H132O6
• Molecular Weight: 1153.90 g/mol
• Exact Mass: 1153.00
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,30-33,36,39,74H,4-6,8-9,11,13-14,17-18,20,22,28-29,34-35,37-38,40-73H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,32-30-,33-31-,39-36-
• InChIKey: COXKBCSWLQAVTH-KFHGCVJESA-N
• XLogP: 24.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.90
LogP ≤ 5	24.56
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165197511) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is COXKBCSWLQAVTH-KFHGCVJESA-N. The full InChI is InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,30-33,36,39,74H,4-6,8-9,11,13-14,17-18,20,22,28-29,34-35,37-38,40-73H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,32-30-,33-31-,39-36-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1153.90 g/mol, XLogP of 24.56, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165197511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).