[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

C65H108O6 — CID 138209773

About [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138209773) has the molecular formula C65H108O6 and a molecular weight of 985.57 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-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138209773
• Molecular Formula: C65H108O6
• Molecular Weight: 985.57 g/mol
• Exact Mass: 984.81
• IUPAC Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,13,16-17,19-20,22-23,25-26,28,30,32,34,37,40,43,62H,4-6,8-9,11-12,14-15,18,21,24,27,29,31,33,35-36,38-39,41-42,44-61H2,1-3H3/b10-7-,16-13-,20-17-,22-19-,26-23-,28-25-,32-30+,37-34-,43-40-
• InChIKey: MFQLOXXUNJHQCM-UQDVDTFTSA-N
• XLogP: 19.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.57
LogP ≤ 5	19.87
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': '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-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (CID 138209773) is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

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-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is MFQLOXXUNJHQCM-UQDVDTFTSA-N. The full InChI is InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,13,16-17,19-20,22-23,25-26,28,30,32,34,37,40,43,62H,4-6,8-9,11-12,14-15,18,21,24,27,29,31,33,35-36,38-39,41-42,44-61H2,1-3H3/b10-7-,16-13-,20-17-,22-19-,26-23-,28-25-,32-30+,37-34-,43-40-.

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-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 985.57 g/mol, XLogP of 19.87, 52 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-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138209773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).