[1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate

C67H118O6 — CID 132979658

About [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate

[1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate (PubChem CID 132979658) has the molecular formula C67H118O6 and a molecular weight of 1019.67 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 132979658
• Molecular Formula: C67H118O6
• Molecular Weight: 1019.67 g/mol
• Exact Mass: 1018.89
• IUPAC Name: [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-24,26,29,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,41-38-,50-47-
• InChIKey: KTDASYXSEZBWHA-HOSKLELPSA-N
• XLogP: 21.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.67
LogP ≤ 5	21.33
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 [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate (CID 132979658) is [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate?

The InChIKey is KTDASYXSEZBWHA-HOSKLELPSA-N. The full InChI is InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-24,26,29,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,41-38-,50-47-.

What are the key properties of [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate?

[1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate has a molecular weight of 1019.67 g/mol, XLogP of 21.33, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 132979658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).