[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate

C68H124O6 — CID 165290126

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate (PubChem CID 165290126) has the molecular formula C68H124O6 and a molecular weight of 1037.73 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate
• PubChem CID: 165290126
• Molecular Formula: C68H124O6
• Molecular Weight: 1037.73 g/mol
• Exact Mass: 1036.94
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,41,47,50,65H,4-7,9-10,12-16,18-19,21-25,27-40,42-46,48-49,51-64H2,1-3H3/b11-8-,20-17-,41-26-,50-47-
• InChIKey: RSLRACXFPYHQAO-ICDDEJHTSA-N
• XLogP: 22.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.73
LogP ≤ 5	22.16
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate (CID 165290126) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate?

The InChIKey is RSLRACXFPYHQAO-ICDDEJHTSA-N. The full InChI is InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,41,47,50,65H,4-7,9-10,12-16,18-19,21-25,27-40,42-46,48-49,51-64H2,1-3H3/b11-8-,20-17-,41-26-,50-47-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate has a molecular weight of 1037.73 g/mol, XLogP of 22.16, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] dotriacontanoate is sourced from PubChem (CID 165290126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).