[1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

C59H100O6 — CID 138138327

About [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

[1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 138138327) has the molecular formula C59H100O6 and a molecular weight of 905.44 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 138138327
• Molecular Formula: C59H100O6
• Molecular Weight: 905.44 g/mol
• Exact Mass: 904.75
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,24-25,27-29,32,34,37,56H,4-6,8-9,11-15,17,20,22-23,26,30-31,33,35-36,38-55H2,1-3H3/b10-7-,19-16-,21-18-,27-24-,28-25-,32-29-,37-34-
• InChIKey: CSBKQHPMGUDWHK-NDRHOKDHSA-N
• XLogP: 17.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.44
LogP ≤ 5	17.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (CID 138138327) is [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is CSBKQHPMGUDWHK-NDRHOKDHSA-N. The full InChI is InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,24-25,27-29,32,34,37,56H,4-6,8-9,11-15,17,20,22-23,26,30-31,33,35-36,38-55H2,1-3H3/b10-7-,19-16-,21-18-,27-24-,28-25-,32-29-,37-34-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

[1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 905.44 g/mol, XLogP of 17.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138138327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).