[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C72H126O6 — CID 165238205

About [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165238205) has the molecular formula C72H126O6 and a molecular weight of 1087.79 g/mol. Its IUPAC name is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165238205
• Molecular Formula: C72H126O6
• Molecular Weight: 1087.79 g/mol
• Exact Mass: 1086.96
• IUPAC Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-42-39-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,23,25-27,30-33,69H,4-6,8-9,11-15,17,20,22,24,28-29,34-68H2,1-3H3/b10-7-,19-16-,21-18-,26-23-,27-25-,32-30-,33-31-
• InChIKey: JUOYOYCSWCXKGL-NGBIRHJCSA-N
• XLogP: 23.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.79
LogP ≤ 5	23.05
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 [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165238205) is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is JUOYOYCSWCXKGL-NGBIRHJCSA-N. The full InChI is InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-46-44-42-39-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,23,25-27,30-33,69H,4-6,8-9,11-15,17,20,22,24,28-29,34-68H2,1-3H3/b10-7-,19-16-,21-18-,26-23-,27-25-,32-30-,33-31-.

What are the key properties of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1087.79 g/mol, XLogP of 23.05, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165238205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).