[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate

C57H104O6 — CID 131762141

About [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate

[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate (PubChem CID 131762141) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762141
• Molecular Formula: C57H104O6
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.78
• IUPAC Name: [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3/b20-17-,26-24-,30-25-/t54-/m1/s1
• InChIKey: GFXBBKRPUJCXGD-UPNUHEAOSA-N
• XLogP: 18.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	18.10
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-tetradecanoyloxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate (CID 131762141) is [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate?

The InChIKey is GFXBBKRPUJCXGD-UPNUHEAOSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3/b20-17-,26-24-,30-25-/t54-/m1/s1.

What are the key properties of [(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate?

[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 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-tetradecanoyloxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).