[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C68H122O6 — CID 165193897

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165193897) has the molecular formula C68H122O6 and a molecular weight of 1035.72 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165193897
• Molecular Formula: C68H122O6
• Molecular Weight: 1035.72 g/mol
• Exact Mass: 1034.92
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C68H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-31,33-34,39-40,65H,4-21,23-24,26,28,32,35-38,41-64H2,1-3H3/b25-22-,31-30-,34-33-,39-27-,40-29-
• InChIKey: CASYTMSLTMVNAD-DMRVSHKNSA-N
• XLogP: 21.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.72
LogP ≤ 5	21.94
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)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165193897) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is CASYTMSLTMVNAD-DMRVSHKNSA-N. The full InChI is InChI=1S/C68H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-31,33-34,39-40,65H,4-21,23-24,26,28,32,35-38,41-64H2,1-3H3/b25-22-,31-30-,34-33-,39-27-,40-29-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1035.72 g/mol, XLogP of 21.94, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).