[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate

C59H108O6 — CID 131761113

About [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate

[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate (PubChem CID 131761113) has the molecular formula C59H108O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131761113
• Molecular Formula: C59H108O6
• Molecular Weight: 913.51 g/mol
• Exact Mass: 912.81
• IUPAC Name: [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17,20,25-26,28,30,56H,4-16,18-19,21-24,27,29,31-55H2,1-3H3/b20-17-,28-25-,30-26-/t56-/m1/s1
• InChIKey: GRFGCYRGTMCASC-DMDKDVSCSA-N
• XLogP: 18.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.51
LogP ≤ 5	18.88
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate (CID 131761113) is [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate?

The InChIKey is GRFGCYRGTMCASC-DMDKDVSCSA-N. The full InChI is InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17,20,25-26,28,30,56H,4-16,18-19,21-24,27,29,31-55H2,1-3H3/b20-17-,28-25-,30-26-/t56-/m1/s1.

What are the key properties of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate?

[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate has a molecular weight of 913.51 g/mol, XLogP of 18.88, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131761113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).