[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate

C53H90O6 — CID 131759119

About [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 131759119) has the molecular formula C53H90O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 131759119
• Molecular Formula: C53H90O6
• Molecular Weight: 823.30 g/mol
• Exact Mass: 822.67
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-20,22,25,27,32,35,50H,4-7,9-10,12-14,16,21,23-24,26,28-31,33-34,36-49H2,1-3H3/b11-8-,18-15-,20-17-,22-19-,27-25-,35-32-/t50-/m0/s1
• InChIKey: QJWVWMNQQBKBFF-CSTAZJTGSA-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 [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate (CID 131759119) is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is QJWVWMNQQBKBFF-CSTAZJTGSA-N. The full InChI is InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-20,22,25,27,32,35,50H,4-7,9-10,12-14,16,21,23-24,26,28-31,33-34,36-49H2,1-3H3/b11-8-,18-15-,20-17-,22-19-,27-25-,35-32-/t50-/m0/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate?

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate 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 [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).