[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate

C61H114O6 — CID 165300935

About [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate (PubChem CID 165300935) has the molecular formula C61H114O6 and a molecular weight of 943.58 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate
• PubChem CID: 165300935
• Molecular Formula: C61H114O6
• Molecular Weight: 943.58 g/mol
• Exact Mass: 942.86
• IUPAC Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,28-30,58H,4-25,27,31-57H2,1-3H3/b29-26-,30-28-
• InChIKey: UDARZFFOJWGBQV-JRJTYQBFSA-N
• XLogP: 19.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.58
LogP ≤ 5	19.88
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 [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate (CID 165300935) is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate?

The InChIKey is UDARZFFOJWGBQV-JRJTYQBFSA-N. The full InChI is InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,28-30,58H,4-25,27,31-57H2,1-3H3/b29-26-,30-28-.

What are the key properties of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate?

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate has a molecular weight of 943.58 g/mol, XLogP of 19.88, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-henicos-11-enoate is sourced from PubChem (CID 165300935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).