[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate

C70H108O6 — CID 165259605

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate (PubChem CID 165259605) has the molecular formula C70H108O6 and a molecular weight of 1045.63 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
• PubChem CID: 165259605
• Molecular Formula: C70H108O6
• Molecular Weight: 1045.63 g/mol
• Exact Mass: 1044.81
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C70H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-29,31-32,34-35,37-38,40-43,47,50,56,59,67H,4-6,8,11,13-15,17,22,24,26,30,33,36,39,44-46,48-49,51-55,57-58,60-66H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,32-31-,35-34-,38-37-,41-27-,42-29-,43-40-,50-47-,59-56-
• InChIKey: NBVXTCYBIRSHCE-QEEIFTCVSA-N
• XLogP: 20.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.63
LogP ≤ 5	20.70
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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate (CID 165259605) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The InChIKey is NBVXTCYBIRSHCE-QEEIFTCVSA-N. The full InChI is InChI=1S/C70H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-29,31-32,34-35,37-38,40-43,47,50,56,59,67H,4-6,8,11,13-15,17,22,24,26,30,33,36,39,44-46,48-49,51-55,57-58,60-66H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,32-31-,35-34-,38-37-,41-27-,42-29-,43-40-,50-47-,59-56-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate has a molecular weight of 1045.63 g/mol, XLogP of 20.70, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate is sourced from PubChem (CID 165259605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).