[2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate

C70H116O6 — CID 165265137

About [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate

[2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate (PubChem CID 165265137) has the molecular formula C70H116O6 and a molecular weight of 1053.69 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate.

Molecular Properties

• Compound Name: [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
• PubChem CID: 165265137
• Molecular Formula: C70H116O6
• Molecular Weight: 1053.69 g/mol
• Exact Mass: 1052.88
• IUPAC Name: [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H116O6/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/h7,10,16,18-19,21,25,27-28,31-32,34-35,37-38,40-41,43,48,51,67H,4-6,8-9,11-15,17,20,22-24,26,29-30,33,36,39,42,44-47,49-50,52-66H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,32-31-,35-34-,38-37-,41-27-,43-40-,51-48-
• InChIKey: NXNCYQNNWNQXBV-FGHKWXTNSA-N
• XLogP: 21.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.69
LogP ≤ 5	21.60
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-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate?

The IUPAC name of [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate (CID 165265137) is [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate.

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

The canonical SMILES for [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is NXNCYQNNWNQXBV-FGHKWXTNSA-N. The full InChI is InChI=1S/C70H116O6/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/h7,10,16,18-19,21,25,27-28,31-32,34-35,37-38,40-41,43,48,51,67H,4-6,8-9,11-15,17,20,22-24,26,29-30,33,36,39,42,44-47,49-50,52-66H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,32-31-,35-34-,38-37-,41-27-,43-40-,51-48-.

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

[2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate has a molecular weight of 1053.69 g/mol, XLogP of 21.60, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate is sourced from PubChem (CID 165265137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).