[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate

C74H118O6 — CID 165330129

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate (PubChem CID 165330129) has the molecular formula C74H118O6 and a molecular weight of 1103.75 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate
• PubChem CID: 165330129
• Molecular Formula: C74H118O6
• Molecular Weight: 1103.75 g/mol
• Exact Mass: 1102.89
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C74H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-49-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,29-30,32-33,35-36,38-39,41-42,44-45,47,50,71H,4-6,8-9,11,13-14,17-18,20,22,28,31,34,37,40,43,46,48-49,51-70H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,50-47-
• InChIKey: YPMUZSHCJHCVKY-VZSMQJRYSA-N
• XLogP: 22.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.75
LogP ≤ 5	22.49
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-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate (CID 165330129) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The InChIKey is YPMUZSHCJHCVKY-VZSMQJRYSA-N. The full InChI is InChI=1S/C74H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-49-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,29-30,32-33,35-36,38-39,41-42,44-45,47,50,71H,4-6,8-9,11,13-14,17-18,20,22,28,31,34,37,40,43,46,48-49,51-70H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-,50-47-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate has a molecular weight of 1103.75 g/mol, XLogP of 22.49, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate is sourced from PubChem (CID 165330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).