[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate

C59H92O6 — CID 138238067

About [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 138238067) has the molecular formula C59H92O6 and a molecular weight of 897.38 g/mol. Its IUPAC name is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 138238067
• Molecular Formula: C59H92O6
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.69
• IUPAC Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C59H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,23,25,27-31,33,35,37,39,45,48,56H,4-6,8,11,14-15,17,20,22,24,26,32,34,36,38,40-44,46-47,49-55H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,25-23-,29-27+,30-28-,33-31-,37-35-,39-18-,48-45-
• InChIKey: PPQZAVAQBLUUFH-XHNZBAGMSA-N
• XLogP: 17.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	17.09
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate (CID 138238067) is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

What is the SMILES notation for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is PPQZAVAQBLUUFH-XHNZBAGMSA-N. The full InChI is InChI=1S/C59H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,23,25,27-31,33,35,37,39,45,48,56H,4-6,8,11,14-15,17,20,22,24,26,32,34,36,38,40-44,46-47,49-55H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,25-23-,29-27+,30-28-,33-31-,37-35-,39-18-,48-45-.

What are the key properties of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 897.38 g/mol, XLogP of 17.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 138238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).