[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate

C63H104O5 — CID 164501372

About [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate

[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate (PubChem CID 164501372) has the molecular formula C63H104O5 and a molecular weight of 941.52 g/mol. Its IUPAC name is [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate.

Molecular Properties

• Compound Name: [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate
• PubChem CID: 164501372
• Molecular Formula: C63H104O5
• Molecular Weight: 941.52 g/mol
• Exact Mass: 940.79
• IUPAC Name: [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H104O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-63(66)68-61(59-64)60-67-62(65)57-55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-27,29-30,32-33,39,41,61,64H,3-4,6,8-10,15-16,21-22,25,28,31,34-38,40,42-60H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,41-39-
• InChIKey: ZIBLJZJMAPYYIH-KQFQAVDOSA-N
• XLogP: 19.08
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.52
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate?

The IUPAC name of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate (CID 164501372) is [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate.

What is the SMILES notation for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate?

The canonical SMILES for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate?

The InChIKey is ZIBLJZJMAPYYIH-KQFQAVDOSA-N. The full InChI is InChI=1S/C63H104O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-63(66)68-61(59-64)60-67-62(65)57-55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-27,29-30,32-33,39,41,61,64H,3-4,6,8-10,15-16,21-22,25,28,31,34-38,40,42-60H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,41-39-.

What are the key properties of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate?

[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate has a molecular weight of 941.52 g/mol, XLogP of 19.08, 50 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropan-2-yl] (17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-17,20,23,26,29,32,35-heptaenoate is sourced from PubChem (CID 164501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).