[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate

C77H142O6 — CID 165259696

About [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate (PubChem CID 165259696) has the molecular formula C77H142O6 and a molecular weight of 1163.98 g/mol. Its IUPAC name is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate.

Molecular Properties

• Compound Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate
• PubChem CID: 165259696
• Molecular Formula: C77H142O6
• Molecular Weight: 1163.98 g/mol
• Exact Mass: 1163.08
• IUPAC Name: [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(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)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,34,74H,4-7,9-10,12-16,18-19,21-25,27,29-31,33,35-73H2,1-3H3/b11-8-,20-17-,28-26-,34-32-
• InChIKey: NCDSIVUPZFXWPR-PVLMGVJLSA-N
• XLogP: 25.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.98
LogP ≤ 5	25.68
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-hexadecanoyloxypropyl] dotriacontanoate?

The IUPAC name of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate (CID 165259696) is [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate.

What is the SMILES notation for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate?

The canonical SMILES for [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate?

The InChIKey is NCDSIVUPZFXWPR-PVLMGVJLSA-N. The full InChI is InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(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)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,34,74H,4-7,9-10,12-16,18-19,21-25,27,29-31,33,35-73H2,1-3H3/b11-8-,20-17-,28-26-,34-32-.

What are the key properties of [2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate?

[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate has a molecular weight of 1163.98 g/mol, XLogP of 25.68, 69 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-hexadecanoyloxypropyl] dotriacontanoate is sourced from PubChem (CID 165259696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).