[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C53H90O6 — CID 138271566

About [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138271566) has the molecular formula C53H90O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138271566
• Molecular Formula: C53H90O6
• Molecular Weight: 823.30 g/mol
• Exact Mass: 822.67
• IUPAC Name: [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C53H90O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,29,32,38,41,50H,4-6,8-9,11-15,17-18,20-22,25,28,30-31,33-37,39-40,42-49H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,32-29-,41-38-
• InChIKey: UITTYLZFZZLPEA-OJMUMCIQSA-N
• XLogP: 15.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.30
LogP ≤ 5	15.86
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-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138271566) is [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is UITTYLZFZZLPEA-OJMUMCIQSA-N. The full InChI is InChI=1S/C53H90O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,29,32,38,41,50H,4-6,8-9,11-15,17-18,20-22,25,28,30-31,33-37,39-40,42-49H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,32-29-,41-38-.

What are the key properties of [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 823.30 g/mol, XLogP of 15.86, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138271566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).