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

C65H124O6 — CID 165233723

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

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate (PubChem CID 165233723) has the molecular formula C65H124O6 and a molecular weight of 1001.70 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
• PubChem CID: 165233723
• Molecular Formula: C65H124O6
• Molecular Weight: 1001.70 g/mol
• Exact Mass: 1000.94
• IUPAC Name: [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h26,29,62H,4-25,27-28,30-61H2,1-3H3/b29-26-
• InChIKey: JDBYLJMFQULPLM-WCTVFOPTSA-N
• XLogP: 21.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.70
LogP ≤ 5	21.67
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] pentacosanoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate (CID 165233723) is [3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate.

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

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

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

The InChIKey is JDBYLJMFQULPLM-WCTVFOPTSA-N. The full InChI is InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h26,29,62H,4-25,27-28,30-61H2,1-3H3/b29-26-.

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

[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate has a molecular weight of 1001.70 g/mol, XLogP of 21.67, 60 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] pentacosanoate is sourced from PubChem (CID 165233723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).