[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate

C52H82O6 — CID 138218536

About [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate (PubChem CID 138218536) has the molecular formula C52H82O6 and a molecular weight of 803.22 g/mol. Its IUPAC name is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate
• PubChem CID: 138218536
• Molecular Formula: C52H82O6
• Molecular Weight: 803.22 g/mol
• Exact Mass: 802.61
• IUPAC Name: [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C52H82O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28,30-31,34,49H,4-6,13-15,22-24,27,29,32-33,35-48H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,31-28-,34-30-
• InChIKey: NGXCFKPYSNJAIF-XVMSVTDZSA-N
• XLogP: 14.80
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.22
LogP ≤ 5	14.80
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-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate (CID 138218536) is [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

The InChIKey is NGXCFKPYSNJAIF-XVMSVTDZSA-N. The full InChI is InChI=1S/C52H82O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28,30-31,34,49H,4-6,13-15,22-24,27,29,32-33,35-48H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,31-28-,34-30-.

What are the key properties of [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate?

[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate has a molecular weight of 803.22 g/mol, XLogP of 14.80, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate is sourced from PubChem (CID 138218536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).