[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate

C73H130O6 — CID 165299184

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate (PubChem CID 165299184) has the molecular formula C73H130O6 and a molecular weight of 1103.84 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate
• PubChem CID: 165299184
• Molecular Formula: C73H130O6
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1102.99
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-39-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,29,33,39,70H,4-7,9-10,12-14,16,19,21-23,25,28,30-32,34-38,40-69H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,39-33-
• InChIKey: TWDMONVCSCZNII-IIINMOIDSA-N
• XLogP: 23.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	23.67
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)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate (CID 165299184) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The InChIKey is TWDMONVCSCZNII-IIINMOIDSA-N. The full InChI is InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-39-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,29,33,39,70H,4-7,9-10,12-14,16,19,21-23,25,28,30-32,34-38,40-69H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,39-33-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate has a molecular weight of 1103.84 g/mol, XLogP of 23.67, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165299184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).