[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

C69H126O6 — CID 131758194

About [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate (PubChem CID 131758194) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
• PubChem CID: 131758194
• Molecular Formula: C69H126O6
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.96
• IUPAC Name: [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29,40,46,49,66H,4-17,19-20,22-25,28,30-39,41-45,47-48,50-65H2,1-3H3/b21-18-,29-26-,40-27-,49-46-/t66-/m1/s1
• InChIKey: GIAMUSZQJKITJB-CRUSZLNISA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	22.55
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 [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The IUPAC name of [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate (CID 131758194) is [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

The InChIKey is GIAMUSZQJKITJB-CRUSZLNISA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29,40,46,49,66H,4-17,19-20,22-25,28,30-39,41-45,47-48,50-65H2,1-3H3/b21-18-,29-26-,40-27-,49-46-/t66-/m1/s1.

What are the key properties of [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate?

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate has a molecular weight of 1051.76 g/mol, XLogP of 22.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 131758194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).